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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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/H216-9bc918b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H216-9bc918b6/inputs/seq.fa: 2 curr_seq: _GACUCCCCGAUUCCCUGCCCC_ curr_seq: _GGGGCAGGGAAUCGGGGAGUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GACUCCCCGAUUCCCUGCCCC chainId: B, chainSeq: GGGGCAGGGAAUCGGGGAGUC 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: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541951 (E_RNA) where: Base-Base interactions energy: -3.719 where: short stacking energy: -3.719 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: 757.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 68.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -381.198338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.198338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.489804 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -73.728 Base-Backbone interact. energy: -0.751 local terms energy: -115.954454 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 9.291 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -378.880666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.880666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345974 (E_RNA) where: Base-Base interactions energy: -273.607 where: short stacking energy: -88.096 Base-Backbone interact. energy: 0.171 local terms energy: -119.343069 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 12.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -354.622768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.622768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.115269 (E_RNA) where: Base-Base interactions energy: -244.804 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.256 local terms energy: -117.121591 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -410.102299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.102299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.177912 (E_RNA) where: Base-Base interactions energy: -306.949 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.132 local terms energy: -112.096581 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -381.931745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.931745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.474554 (E_RNA) where: Base-Base interactions energy: -271.251 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.525 local terms energy: -120.856163 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -336.714328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.018138 (E_RNA) where: Base-Base interactions energy: -252.907 where: short stacking energy: -103.242 Base-Backbone interact. energy: 0.901 local terms energy: -102.260181 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 17.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -333.504114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.504114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.795597 (E_RNA) where: Base-Base interactions energy: -237.948 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.060 local terms energy: -108.481222 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -348.576810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.576810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.992853 (E_RNA) where: Base-Base interactions energy: -271.307 where: short stacking energy: -102.921 Base-Backbone interact. energy: 0.642 local terms energy: -101.974637 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 21.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -299.736330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.736330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.153765 (E_RNA) where: Base-Base interactions energy: -206.030 where: short stacking energy: -81.991 Base-Backbone interact. energy: -0.175 local terms energy: -105.948447 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 12.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -300.343777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.343777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.927550 (E_RNA) where: Base-Base interactions energy: -236.610 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.455 local terms energy: -76.385747 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -3.266 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -407.973921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.973921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.283987 (E_RNA) where: Base-Base interactions energy: -297.451 where: short stacking energy: -97.691 Base-Backbone interact. energy: 0.924 local terms energy: -122.757358 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -441.923269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.143755 (E_RNA) where: Base-Base interactions energy: -335.054 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.473 local terms energy: -114.035765 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -385.160304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.160304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.865735 (E_RNA) where: Base-Base interactions energy: -292.332 where: short stacking energy: -108.036 Base-Backbone interact. energy: -0.364 local terms energy: -110.289956 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 16.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -469.550736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.550736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.284077 (E_RNA) where: Base-Base interactions energy: -360.966 where: short stacking energy: -122.337 Base-Backbone interact. energy: 0.562 local terms energy: -115.879437 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -395.479395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.479395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.634052 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.412 local terms energy: -105.352803 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -358.144315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.144315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.777057 (E_RNA) where: Base-Base interactions energy: -279.967 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.096 local terms energy: -92.713833 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 14.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -394.293262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.293262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.524445 (E_RNA) where: Base-Base interactions energy: -309.989 where: short stacking energy: -109.008 Base-Backbone interact. energy: -0.096 local terms energy: -93.630338 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -453.822516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.822516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.397206 (E_RNA) where: Base-Base interactions energy: -360.748 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.379 local terms energy: -105.030896 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -321.208590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.208590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.972795 (E_RNA) where: Base-Base interactions energy: -257.118 where: short stacking energy: -94.969 Base-Backbone interact. energy: -0.158 local terms energy: -77.697045 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 13.764 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -298.258967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.258967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.423590 (E_RNA) where: Base-Base interactions energy: -214.737 where: short stacking energy: -81.780 Base-Backbone interact. energy: -0.337 local terms energy: -101.310708 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 17.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -461.949115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.949115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.045530 (E_RNA) where: Base-Base interactions energy: -337.808 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.143 local terms energy: -128.093869 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -393.276619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.276619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.409501 (E_RNA) where: Base-Base interactions energy: -284.690 where: short stacking energy: -90.943 Base-Backbone interact. energy: -1.307 local terms energy: -118.411852 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 11.133 (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: 4 Temperature: 1.000000 Total energy: -497.155882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.155882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.962611 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.245 local terms energy: -123.103387 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -376.887875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.887875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.617653 (E_RNA) where: Base-Base interactions energy: -279.815 where: short stacking energy: -105.843 Base-Backbone interact. energy: 0.076 local terms energy: -114.050645 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 16.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -428.464965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.464965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.178220 (E_RNA) where: Base-Base interactions energy: -325.060 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.075 local terms energy: -118.043366 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 14.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -370.073522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.073522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.814281 (E_RNA) where: Base-Base interactions energy: -281.237 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.298 local terms energy: -106.278977 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 17.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -497.295937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.295937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.837835 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.671 local terms energy: -121.725443 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -390.850546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.850546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.170520 (E_RNA) where: Base-Base interactions energy: -301.777 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.491 local terms energy: -102.598952 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 12.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -392.309214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.325597 (E_RNA) where: Base-Base interactions energy: -304.301 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.498 local terms energy: -103.526576 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 16.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -386.743424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.743424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.175581 (E_RNA) where: Base-Base interactions energy: -294.337 where: short stacking energy: -115.883 Base-Backbone interact. energy: -1.285 local terms energy: -107.876064 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 14.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -485.572630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.572630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.765353 (E_RNA) where: Base-Base interactions energy: -360.189 where: short stacking energy: -119.995 Base-Backbone interact. energy: -0.405 local terms energy: -129.171356 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -510.176736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.176736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599136 (E_RNA) where: Base-Base interactions energy: -384.493 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.589 local terms energy: -135.196853 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -433.805231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.805231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.719666 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -103.269 Base-Backbone interact. energy: 2.057 local terms energy: -116.130851 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -465.657054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.657054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.979329 (E_RNA) where: Base-Base interactions energy: -359.481 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.422 local terms energy: -109.076157 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -386.593521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.114906 (E_RNA) where: Base-Base interactions energy: -286.301 where: short stacking energy: -106.276 Base-Backbone interact. energy: -1.206 local terms energy: -110.051917 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 10.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -527.826822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.826822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525435 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -144.207 Base-Backbone interact. energy: -0.116 local terms energy: -129.648068 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -349.198172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.198172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.953730 (E_RNA) where: Base-Base interactions energy: -258.982 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.185 local terms energy: -103.786988 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 13.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -432.990200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.990200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.000648 (E_RNA) where: Base-Base interactions energy: -323.304 where: short stacking energy: -119.238 Base-Backbone interact. energy: -3.013 local terms energy: -115.682981 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 9.010 (S_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: 5 Temperature: 1.300000 Total energy: -386.746747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.746747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.045676 (E_RNA) where: Base-Base interactions energy: -287.175 where: short stacking energy: -101.896 Base-Backbone interact. energy: 0.991 local terms energy: -116.861604 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 16.299 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -399.291612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.291612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.963189 (E_RNA) where: Base-Base interactions energy: -298.733 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.610 local terms energy: -119.748388 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 18.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -514.988286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028668 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.145 local terms energy: -140.756065 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -487.179326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.179326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.213642 (E_RNA) where: Base-Base interactions energy: -368.554 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.091 local terms energy: -120.568422 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 2.034 (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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -495.330573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255029 (E_RNA) where: Base-Base interactions energy: -376.820 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.853 local terms energy: -122.581258 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -453.242047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.242047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.691094 (E_RNA) where: Base-Base interactions energy: -337.487 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.326 local terms energy: -122.877778 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 7.449 (S_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: 6 Temperature: 1.100000 Total energy: -519.533264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228270 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.738 local terms energy: -140.612040 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 12.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -379.778319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.778319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.080345 (E_RNA) where: Base-Base interactions energy: -284.443 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.690 local terms energy: -112.188790 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 16.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -451.617088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.617088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.540961 (E_RNA) where: Base-Base interactions energy: -349.859 where: short stacking energy: -129.813 Base-Backbone interact. energy: 0.777 local terms energy: -107.728407 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -340.219460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.219460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.327869 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -99.964 Base-Backbone interact. energy: -0.044 local terms energy: -88.978297 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: 0.255 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 9.108 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -441.185571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.185571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.699146 (E_RNA) where: Base-Base interactions energy: -342.447 where: short stacking energy: -134.786 Base-Backbone interact. energy: -0.234 local terms energy: -116.018860 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 17.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -412.642975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.642975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.818876 (E_RNA) where: Base-Base interactions energy: -306.066 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.445 local terms energy: -115.307770 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -526.259297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.259297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.728444 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.703 local terms energy: -143.042624 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -501.085447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.085447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.513706 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.063 local terms energy: -123.420410 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -471.695957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.695957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.578339 (E_RNA) where: Base-Base interactions energy: -357.170 where: short stacking energy: -120.949 Base-Backbone interact. energy: -0.254 local terms energy: -120.154412 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -535.093982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.665848 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -140.660 Base-Backbone interact. energy: 0.603 local terms energy: -137.504241 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -437.348305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.348305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.858173 (E_RNA) where: Base-Base interactions energy: -334.293 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.586 local terms energy: -109.048299 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -499.668994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.668994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.251943 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -136.287 Base-Backbone interact. energy: 0.777 local terms energy: -116.959683 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -367.278822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.278822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.126364 (E_RNA) where: Base-Base interactions energy: -283.133 where: short stacking energy: -108.915 Base-Backbone interact. energy: 2.217 local terms energy: -107.210561 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 20.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -538.126905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.126905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.723245 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.075 local terms energy: -139.004085 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -42.111 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: 7 Temperature: 1.300000 Total energy: -321.330212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.033381 (E_RNA) where: Base-Base interactions energy: -234.954 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.660 local terms energy: -102.419149 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 16.703 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -451.285239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.285239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.169492 (E_RNA) where: Base-Base interactions energy: -343.959 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.254 local terms energy: -122.956505 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 15.884 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -514.759503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.759503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.404022 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.499 local terms energy: -136.313527 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -517.485238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.397281 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -147.809 Base-Backbone interact. energy: 2.128 local terms energy: -144.579031 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -543.769554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.769554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.534516 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -150.865 Base-Backbone interact. energy: 0.518 local terms energy: -141.209475 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -482.086161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.086161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.542491 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.255 local terms energy: -121.403015 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 7.456 (S_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: -515.361299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464013 (E_RNA) where: Base-Base interactions energy: -394.571 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.727 local terms energy: -125.057823 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -429.861872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.861872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.078898 (E_RNA) where: Base-Base interactions energy: -319.088 where: short stacking energy: -113.673 Base-Backbone interact. energy: 1.932 local terms energy: -119.922888 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 7.217 (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: 8 Temperature: 1.200000 Total energy: -573.167530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.616312 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.003 local terms energy: -138.196427 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -357.662437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.662437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.410402 (E_RNA) where: Base-Base interactions energy: -275.773 where: short stacking energy: -100.384 Base-Backbone interact. energy: -0.188 local terms energy: -105.906893 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 23.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -470.037655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.037655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.754630 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -135.633 Base-Backbone interact. energy: 0.125 local terms energy: -112.570208 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 8.717 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -299.313233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.313233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.893191 (E_RNA) where: Base-Base interactions energy: -215.847 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.150 local terms energy: -101.896669 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 18.580 (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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -517.714515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.714515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.199521 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -128.652 Base-Backbone interact. energy: 0.764 local terms energy: -130.506114 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -564.385975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.385975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247494 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.016 local terms energy: -139.164537 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.618 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -510.993092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.993092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.181904 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -153.080 Base-Backbone interact. energy: -1.108 local terms energy: -138.605041 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -560.791019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605191 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.442 local terms energy: -150.993304 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -476.184084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.184084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890215 (E_RNA) where: Base-Base interactions energy: -363.625 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.095 local terms energy: -116.170161 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -588.742648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.742648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270133 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.003 local terms energy: -146.885244 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -43.019 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -481.151687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.021424 (E_RNA) where: Base-Base interactions energy: -357.752 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.558 local terms energy: -129.711325 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -459.436387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.436387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.698687 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.704 local terms energy: -110.887936 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 10.262 (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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -345.932556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.932556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.481543 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -83.181 Base-Backbone interact. energy: 0.193 local terms energy: -104.256113 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 16.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -317.760241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.760241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758248 (E_RNA) where: Base-Base interactions energy: -225.350 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.430 local terms energy: -108.018035 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 15.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -563.108319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594792 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -157.528 Base-Backbone interact. energy: 0.186 local terms energy: -146.126848 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -507.386197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.386197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.065474 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -127.626 Base-Backbone interact. energy: -1.158 local terms energy: -139.122881 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -511.752088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.876188 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -160.463 Base-Backbone interact. energy: 0.172 local terms energy: -140.622938 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -550.399070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.399070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114570 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.757 local terms energy: -133.374660 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -602.229431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.229431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541186 (E_RNA) where: Base-Base interactions energy: -458.447 where: short stacking energy: -175.516 Base-Backbone interact. energy: -0.132 local terms energy: -143.962283 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -49.151 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -458.070612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.070612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.488009 (E_RNA) where: Base-Base interactions energy: -357.714 where: short stacking energy: -123.373 Base-Backbone interact. energy: 0.624 local terms energy: -107.398239 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 6.417 (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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -477.648356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.121700 (E_RNA) where: Base-Base interactions energy: -357.396 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.833 local terms energy: -129.892732 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -473.878396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.878396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.240564 (E_RNA) where: Base-Base interactions energy: -351.385 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.295 local terms energy: -127.560797 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 5.362 (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: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -369.224687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.224687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.617200 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -99.338 Base-Backbone interact. energy: 0.254 local terms energy: -124.508648 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 16.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -350.296720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.296720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.757620 (E_RNA) where: Base-Base interactions energy: -276.048 where: short stacking energy: -98.486 Base-Backbone interact. energy: 1.014 local terms energy: -87.966626 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 10.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -585.383209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.383209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625831 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.051 local terms energy: -150.739663 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 3.243 (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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -507.717773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.717773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658338 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -154.492 Base-Backbone interact. energy: 1.730 local terms energy: -138.836962 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -507.896270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.896270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.767488 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -139.196 Base-Backbone interact. energy: -1.468 local terms energy: -135.840664 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -617.998869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.998869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.124133 (E_RNA) where: Base-Base interactions energy: -461.297 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.725 local terms energy: -156.102146 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -540.684021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.684021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458955 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -148.825 Base-Backbone interact. energy: -1.055 local terms energy: -134.854774 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -499.849573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.849573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.589300 (E_RNA) where: Base-Base interactions energy: -384.555 where: short stacking energy: -146.252 Base-Backbone interact. energy: 0.878 local terms energy: -125.911739 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -457.963668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.963668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.101710 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.261 local terms energy: -126.647040 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -495.402385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.402385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.857227 (E_RNA) where: Base-Base interactions energy: -379.781 where: short stacking energy: -145.615 Base-Backbone interact. energy: 0.083 local terms energy: -121.159657 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -368.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.209418 (E_RNA) where: Base-Base interactions energy: -282.335 where: short stacking energy: -118.888 Base-Backbone interact. energy: -1.153 local terms energy: -102.721300 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 17.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -420.017775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.017775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.657395 (E_RNA) where: Base-Base interactions energy: -321.291 where: short stacking energy: -117.112 Base-Backbone interact. energy: -1.662 local terms energy: -103.704201 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -27.985 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: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -587.509082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.509082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013099 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.595 local terms energy: -154.841429 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -517.100483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.100483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.246060 (E_RNA) where: Base-Base interactions energy: -382.671 where: short stacking energy: -147.415 Base-Backbone interact. energy: 1.093 local terms energy: -141.668430 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -629.796481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.796481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.073690 (E_RNA) where: Base-Base interactions energy: -472.573 where: short stacking energy: -184.393 Base-Backbone interact. energy: -0.000 local terms energy: -157.499779 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.435 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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -498.602560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.602560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.294022 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.920 local terms energy: -133.167668 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -547.878150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.785282 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -150.033 Base-Backbone interact. energy: 0.740 local terms energy: -146.664065 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -494.506439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.506439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.371416 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.503 local terms energy: -133.568089 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -503.347087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.347087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.285392 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.193 local terms energy: -121.546771 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -35.551 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: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -477.224782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.224782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.118802 (E_RNA) where: Base-Base interactions energy: -361.824 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.362 local terms energy: -119.932775 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -434.883941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.883941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.976492 (E_RNA) where: Base-Base interactions energy: -328.075 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.608 local terms energy: -115.293369 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -383.529934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.529934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.108527 (E_RNA) where: Base-Base interactions energy: -299.790 where: short stacking energy: -103.436 Base-Backbone interact. energy: -1.460 local terms energy: -99.481796 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 14.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -573.580128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179143 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.803 local terms energy: -141.915930 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -631.040616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.040616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.292594 (E_RNA) where: Base-Base interactions energy: -466.762 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.001 local terms energy: -164.529354 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.040 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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -500.448757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.840555 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.769 local terms energy: -130.264433 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -549.726696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.726696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940921 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.476 local terms energy: -134.845926 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -513.370879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.370879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.288407 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -141.902 Base-Backbone interact. energy: -0.441 local terms energy: -135.736203 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 1.918 (S_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: 13 Temperature: 1.150000 Total energy: -510.489828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.489828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.127385 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -151.924 Base-Backbone interact. energy: 1.627 local terms energy: -131.219917 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -481.438384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.438384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.712653 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.149 local terms energy: -126.891589 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -426.439203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.439203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.356949 (E_RNA) where: Base-Base interactions energy: -334.480 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.578 local terms energy: -99.298811 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 7.918 (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: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -463.844010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.525942 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.116 local terms energy: -113.947702 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -402.922218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.922218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.196023 (E_RNA) where: Base-Base interactions energy: -294.315 where: short stacking energy: -114.117 Base-Backbone interact. energy: -1.356 local terms energy: -118.973248 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -637.038661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.038661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.220460 (E_RNA) where: Base-Base interactions energy: -470.295 where: short stacking energy: -177.621 Base-Backbone interact. energy: -0.001 local terms energy: -167.312487 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -561.404377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.404377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.389397 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.164 local terms energy: -149.506226 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 7.985 (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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -575.932048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420286 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.749 local terms energy: -150.869368 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -41.584 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: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -505.816656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.816656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.592556 (E_RNA) where: Base-Base interactions energy: -392.831 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.640 local terms energy: -120.121379 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 7.776 (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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -539.443175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.443175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021595 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -149.623 Base-Backbone interact. energy: 1.339 local terms energy: -133.553831 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -500.690109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.690109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.512976 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.462 local terms energy: -125.296082 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -473.489856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.346431 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -140.507 Base-Backbone interact. energy: 1.239 local terms energy: -136.180280 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -443.543315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.543315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.536098 (E_RNA) where: Base-Base interactions energy: -332.072 where: short stacking energy: -119.876 Base-Backbone interact. energy: 2.734 local terms energy: -119.290940 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -490.766308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.766308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.089671 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.178 local terms energy: -118.367501 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -452.588654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.588654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373956 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.547 local terms energy: -111.329460 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -633.151524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.151524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.543603 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -182.742 Base-Backbone interact. energy: -0.279 local terms energy: -163.520594 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -597.965223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.965223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303695 (E_RNA) where: Base-Base interactions energy: -443.466 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.885 local terms energy: -153.952357 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -39.409 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -564.384374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799978 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -167.122 Base-Backbone interact. energy: 0.881 local terms energy: -138.016902 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -556.220246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173143 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -158.088 Base-Backbone interact. energy: 0.816 local terms energy: -150.253423 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -494.955297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.955297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.619286 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -147.170 Base-Backbone interact. energy: 0.470 local terms energy: -125.223141 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 7.664 (S_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: 15 Temperature: 1.150000 Total energy: -498.760092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.760092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502962 (E_RNA) where: Base-Base interactions energy: -372.044 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.229 local terms energy: -136.274692 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 8.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -502.426267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.426267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101845 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -143.264 Base-Backbone interact. energy: -0.205 local terms energy: -130.893186 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 4.676 (S_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: 15 Temperature: 1.250000 Total energy: -507.269446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.269446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.356402 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.604 local terms energy: -124.344074 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 11.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -428.524733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.524733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.541794 (E_RNA) where: Base-Base interactions energy: -325.642 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.573 local terms energy: -111.327605 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -444.702224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.702224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.292521 (E_RNA) where: Base-Base interactions energy: -341.651 where: short stacking energy: -120.942 Base-Backbone interact. energy: -1.252 local terms energy: -103.389147 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -633.438857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.438857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.872398 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -180.983 Base-Backbone interact. energy: -0.123 local terms energy: -167.909398 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -48.160 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: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -599.645026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898587 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.424 local terms energy: -152.752816 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -553.099637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.123956 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -155.513 Base-Backbone interact. energy: 0.894 local terms energy: -142.102320 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -556.507638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.507638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142479 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.175 local terms energy: -140.915206 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -526.193720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.193720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.771800 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.695 local terms energy: -125.158234 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.763789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.526182 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -145.625 Base-Backbone interact. energy: 1.446 local terms energy: -124.044966 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 8.762 (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: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -500.964205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.964205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.245675 (E_RNA) where: Base-Base interactions energy: -378.846 where: short stacking energy: -143.306 Base-Backbone interact. energy: 1.833 local terms energy: -130.233368 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 6.281 (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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -506.560731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.560731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.941357 (E_RNA) where: Base-Base interactions energy: -385.169 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.291 local terms energy: -123.481924 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -515.875403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.875403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.664316 (E_RNA) where: Base-Base interactions energy: -391.176 where: short stacking energy: -139.348 Base-Backbone interact. energy: 3.577 local terms energy: -132.064765 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -398.610404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.610404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.769469 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -110.020 Base-Backbone interact. energy: -0.113 local terms energy: -101.184100 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 7.159 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -638.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.298775 (E_RNA) where: Base-Base interactions energy: -474.937 where: short stacking energy: -183.827 Base-Backbone interact. energy: -0.001 local terms energy: -163.360830 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -585.057622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750845 (E_RNA) where: Base-Base interactions energy: -445.321 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.242 local terms energy: -141.923205 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.693 (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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -557.487300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.325565 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.256 local terms energy: -142.640905 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 2.838 (S_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: 17 Temperature: 1.050000 Total energy: -554.761776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.563161 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.680 local terms energy: -148.881737 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 2.801 (S_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: 17 Temperature: 1.100000 Total energy: -542.399961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156891 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -154.252 Base-Backbone interact. energy: -1.257 local terms energy: -143.274138 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 4.757 (S_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: 17 Temperature: 1.150000 Total energy: -494.257684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.257684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868867 (E_RNA) where: Base-Base interactions energy: -377.600 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.237 local terms energy: -121.167868 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -483.386487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.386487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.666578 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -140.957 Base-Backbone interact. energy: 2.683 local terms energy: -122.755366 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -543.882520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.882520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591852 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -156.599 Base-Backbone interact. energy: -1.252 local terms energy: -121.580530 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -505.400527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.400527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.676738 (E_RNA) where: Base-Base interactions energy: -384.893 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.108 local terms energy: -122.674949 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -379.502364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.502364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.120911 (E_RNA) where: Base-Base interactions energy: -288.637 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.646 local terms energy: -103.837777 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 13.619 (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: 18 Temperature: 0.900000 Total energy: -593.437057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559410 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.358 local terms energy: -153.646281 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -642.997004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.997004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.289419 (E_RNA) where: Base-Base interactions energy: -471.778 where: short stacking energy: -182.259 Base-Backbone interact. energy: -0.000 local terms energy: -171.511065 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -561.371106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817961 (E_RNA) where: Base-Base interactions energy: -420.446 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.225 local terms energy: -146.147652 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -556.366685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268294 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.127 local terms energy: -137.997307 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -533.065360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.065360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.913214 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -156.227 Base-Backbone interact. energy: 0.329 local terms energy: -139.553730 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 6.848 (S_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: 18 Temperature: 1.150000 Total energy: -512.047913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.047913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.277874 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.046 local terms energy: -134.337894 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -570.674327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805194 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -162.899 Base-Backbone interact. energy: -1.201 local terms energy: -138.127285 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -491.889396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.889396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.047421 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -139.023 Base-Backbone interact. energy: 2.222 local terms energy: -135.866627 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -512.735045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249130 (E_RNA) where: Base-Base interactions energy: -389.388 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.151 local terms energy: -127.710497 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -411.810584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.810584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.733538 (E_RNA) where: Base-Base interactions energy: -319.374 where: short stacking energy: -116.324 Base-Backbone interact. energy: -1.026 local terms energy: -102.332835 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -602.344732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.614134 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.051 local terms energy: -161.899029 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.269 (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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -632.290493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.290493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.377787 (E_RNA) where: Base-Base interactions energy: -475.996 where: short stacking energy: -182.360 Base-Backbone interact. energy: -0.000 local terms energy: -156.381069 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -561.643705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.035738 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -157.787 Base-Backbone interact. energy: -1.095 local terms energy: -145.516555 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -545.913404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.913404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.338551 (E_RNA) where: Base-Base interactions energy: -405.339 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.595 local terms energy: -145.404157 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -543.459703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375643 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.078 local terms energy: -144.916868 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -560.701603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103922 (E_RNA) where: Base-Base interactions energy: -417.052 where: short stacking energy: -151.597 Base-Backbone interact. energy: -1.590 local terms energy: -142.462133 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -510.074681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.074681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.643336 (E_RNA) where: Base-Base interactions energy: -382.635 where: short stacking energy: -144.141 Base-Backbone interact. energy: 1.062 local terms energy: -132.199070 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -492.808266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.808266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599322 (E_RNA) where: Base-Base interactions energy: -373.657 where: short stacking energy: -134.960 Base-Backbone interact. energy: -0.509 local terms energy: -122.433466 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 3.791 (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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -481.119186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.119186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.661247 (E_RNA) where: Base-Base interactions energy: -368.801 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.351 local terms energy: -116.509152 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -470.738844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.738844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.876182 (E_RNA) where: Base-Base interactions energy: -350.887 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.066 local terms energy: -123.923523 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -636.988357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.988357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.065594 (E_RNA) where: Base-Base interactions energy: -473.182 where: short stacking energy: -180.893 Base-Backbone interact. energy: -0.000 local terms energy: -163.883556 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -592.479988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797228 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.244 local terms energy: -158.091522 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -561.888187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019188 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.275 local terms energy: -144.454713 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 4.131 (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: 20 Temperature: 1.050000 Total energy: -548.183123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.167025 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.635 local terms energy: -132.441242 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -558.333310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387955 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.133 local terms energy: -147.785665 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 1.055 (S_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: 20 Temperature: 1.150000 Total energy: -582.647898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266523 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -160.738 Base-Backbone interact. energy: -1.101 local terms energy: -141.557676 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -41.585 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -511.024100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.006234 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.132 local terms energy: -123.474203 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 2.982 (S_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: 20 Temperature: 1.250000 Total energy: -510.582584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.582584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761765 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.011 local terms energy: -126.059437 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -524.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.873100 (E_RNA) where: Base-Base interactions energy: -389.856 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.407 local terms energy: -140.610114 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -481.423025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.423025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306245 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.229 local terms energy: -111.076930 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -642.197230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.197230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.292936 (E_RNA) where: Base-Base interactions energy: -480.723 where: short stacking energy: -190.181 Base-Backbone interact. energy: -0.285 local terms energy: -161.285093 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -595.095543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.095543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399040 (E_RNA) where: Base-Base interactions energy: -452.027 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.166 local terms energy: -143.210363 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.303 (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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -567.349522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937999 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.868 local terms energy: -138.172094 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -565.005969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.382606 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.038 local terms energy: -139.091295 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -42.752 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -559.991687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900835 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.834 local terms energy: -149.831546 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -557.584279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.065789 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.409 local terms energy: -130.601406 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -526.368591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.368591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.103499 (E_RNA) where: Base-Base interactions energy: -396.494 where: short stacking energy: -160.965 Base-Backbone interact. energy: 2.246 local terms energy: -137.855754 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -535.835232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.835232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.670188 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -154.940 Base-Backbone interact. energy: 1.173 local terms energy: -124.537879 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -506.465482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.465482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.606149 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -139.003 Base-Backbone interact. energy: 1.797 local terms energy: -120.614911 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 4.141 (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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -479.943106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.943106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.570975 (E_RNA) where: Base-Base interactions energy: -355.155 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.761 local terms energy: -131.654796 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 7.628 (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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -638.501669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.501669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.766843 (E_RNA) where: Base-Base interactions energy: -473.345 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.001 local terms energy: -165.420069 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -51.849 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -599.280583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.331144 (E_RNA) where: Base-Base interactions energy: -451.502 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.020 local terms energy: -149.902961 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -586.502412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.578845 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.057 local terms energy: -154.218904 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -43.758 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: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -570.267176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.267176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028863 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -150.847 Base-Backbone interact. energy: 2.096 local terms energy: -148.930706 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -40.950 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: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -588.728416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.728416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282120 (E_RNA) where: Base-Base interactions energy: -446.984 where: short stacking energy: -164.481 Base-Backbone interact. energy: -2.102 local terms energy: -140.196327 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -545.827490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.827490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.500697 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.954 local terms energy: -139.868014 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 5.673 (S_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: -507.004678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.004678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.139313 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -147.350 Base-Backbone interact. energy: 1.156 local terms energy: -130.410895 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -521.802165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.407758 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -149.030 Base-Backbone interact. energy: 2.588 local terms energy: -123.522135 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -37.277 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -475.352259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.352259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.180126 (E_RNA) where: Base-Base interactions energy: -359.609 where: short stacking energy: -138.049 Base-Backbone interact. energy: 3.721 local terms energy: -125.291682 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -470.761679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.778155 (E_RNA) where: Base-Base interactions energy: -371.236 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.060 local terms energy: -104.592260 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -637.439277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.439277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.635793 (E_RNA) where: Base-Base interactions energy: -478.068 where: short stacking energy: -181.951 Base-Backbone interact. energy: -0.002 local terms energy: -159.565993 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.070 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -611.939324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.939324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168388 (E_RNA) where: Base-Base interactions energy: -451.740 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.659 local terms energy: -159.769283 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.260 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -594.043532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865913 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -166.778 Base-Backbone interact. energy: 0.745 local terms energy: -153.094373 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -41.762 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: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -585.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.413233 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -161.996 Base-Backbone interact. energy: -1.997 local terms energy: -146.148706 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -555.313649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642398 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.026 local terms energy: -151.579895 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -525.263806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.263806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054714 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.580 local terms energy: -140.991221 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -521.670950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.670950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.912614 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -149.829 Base-Backbone interact. energy: 2.632 local terms energy: -128.345666 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 2.242 (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: 23 Temperature: 1.250000 Total energy: -493.123366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.858034 (E_RNA) where: Base-Base interactions energy: -378.380 where: short stacking energy: -137.669 Base-Backbone interact. energy: 1.336 local terms energy: -124.813758 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 8.735 (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: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -516.145460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.841429 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -144.400 Base-Backbone interact. energy: 1.063 local terms energy: -125.552476 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -507.198241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.625175 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.513 local terms energy: -133.814846 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -641.436152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.436152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.446702 (E_RNA) where: Base-Base interactions energy: -480.769 where: short stacking energy: -183.429 Base-Backbone interact. energy: -0.002 local terms energy: -160.676079 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -615.085460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.085460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.313614 (E_RNA) where: Base-Base interactions energy: -456.700 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.183 local terms energy: -158.430791 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -601.877966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121023 (E_RNA) where: Base-Base interactions energy: -454.797 where: short stacking energy: -175.932 Base-Backbone interact. energy: -0.864 local terms energy: -146.459517 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -590.791771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113252 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.016 local terms energy: -149.004793 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -42.651 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -522.048734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.849796 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.674 local terms energy: -134.814828 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 8.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -545.729781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.729781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908223 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.070 local terms energy: -137.545603 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -500.312991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.312991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.172427 (E_RNA) where: Base-Base interactions energy: -373.037 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.984 local terms energy: -130.151772 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -506.039130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107418 (E_RNA) where: Base-Base interactions energy: -372.373 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.227 local terms energy: -136.507372 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -493.884841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.884841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.615756 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.193 local terms energy: -108.018658 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -522.853847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.772645 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.294 local terms energy: -119.898363 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.911 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: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -640.202208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.202208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.409739 (E_RNA) where: Base-Base interactions energy: -479.800 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.001 local terms energy: -160.609146 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.723 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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -624.889672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.889672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.397946 (E_RNA) where: Base-Base interactions energy: -465.217 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.272 local terms energy: -159.909192 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -48.263 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -603.812423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.310611 (E_RNA) where: Base-Base interactions energy: -457.892 where: short stacking energy: -177.805 Base-Backbone interact. energy: -1.051 local terms energy: -145.367830 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -586.418079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200748 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.166 local terms energy: -144.466025 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -528.355242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.355242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805066 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.310 local terms energy: -138.709416 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 5.450 (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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -528.200585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.173105 (E_RNA) where: Base-Base interactions energy: -392.367 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.730 local terms energy: -137.075913 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -533.721821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.721821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261017 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.050 local terms energy: -131.449060 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -501.824946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.879821 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.255 local terms energy: -131.655300 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -495.341167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.341167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074740 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.352 local terms energy: -119.587389 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 6.734 (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: 25 Temperature: 1.350000 Total energy: -513.723517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.723517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988767 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -147.897 Base-Backbone interact. energy: 1.654 local terms energy: -129.765731 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -35.165 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: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -644.235495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.235495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.325121 (E_RNA) where: Base-Base interactions energy: -480.742 where: short stacking energy: -182.738 Base-Backbone interact. energy: -0.044 local terms energy: -163.539067 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -617.589571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.589571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.641986 (E_RNA) where: Base-Base interactions energy: -463.026 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.584 local terms energy: -154.031421 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -604.733386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.129970 (E_RNA) where: Base-Base interactions energy: -451.806 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.928 local terms energy: -152.395826 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -574.300922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.300922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571197 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.592 local terms energy: -142.355853 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -532.567854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.567854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.125439 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -150.571 Base-Backbone interact. energy: 5.644 local terms energy: -134.357123 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -517.034342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.034342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.297138 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -149.351 Base-Backbone interact. energy: 0.849 local terms energy: -143.910259 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 5.263 (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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -544.331735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.331735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981358 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.683 local terms energy: -139.841622 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -496.200382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.200382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127709 (E_RNA) where: Base-Base interactions energy: -369.407 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.147 local terms energy: -131.573962 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -37.147 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -515.490538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.490538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.545094 (E_RNA) where: Base-Base interactions energy: -390.490 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.493 local terms energy: -126.562567 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -496.583098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.583098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.281890 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -141.349 Base-Backbone interact. energy: 2.121 local terms energy: -126.808546 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -648.238962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.238962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.487410 (E_RNA) where: Base-Base interactions energy: -471.457 where: short stacking energy: -182.395 Base-Backbone interact. energy: -0.001 local terms energy: -177.490603 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -623.271447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.271447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.689145 (E_RNA) where: Base-Base interactions energy: -465.361 where: short stacking energy: -179.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.327353 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.081 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: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -604.401598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789812 (E_RNA) where: Base-Base interactions energy: -462.825 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.823 local terms energy: -141.142114 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -539.887229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097782 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.539 local terms energy: -138.703787 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -572.249441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522208 (E_RNA) where: Base-Base interactions energy: -437.999 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.292 local terms energy: -134.231601 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -37.139 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -538.328956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.193290 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.508 local terms energy: -130.682302 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -510.949855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.949855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.329275 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.059 local terms energy: -128.861331 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -537.534375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.534375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.524810 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.182 local terms energy: -121.868667 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -488.806491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.806491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251903 (E_RNA) where: Base-Base interactions energy: -369.368 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.191 local terms energy: -124.512417 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -508.366891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.366891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.974371 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.136 local terms energy: -120.605232 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -646.838776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.838776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.956875 (E_RNA) where: Base-Base interactions energy: -473.268 where: short stacking energy: -187.499 Base-Backbone interact. energy: -0.212 local terms energy: -173.476634 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -52.568 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: 28 Temperature: 0.950000 Total energy: -624.669214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.669214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.911408 (E_RNA) where: Base-Base interactions energy: -457.769 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.000 local terms energy: -167.142080 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.498 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: 28 Temperature: 1.000000 Total energy: -601.141918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544079 (E_RNA) where: Base-Base interactions energy: -452.646 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.285 local terms energy: -148.613139 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -548.199817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473393 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -143.087 Base-Backbone interact. energy: -1.218 local terms energy: -146.909444 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -38.758 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -575.293759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989918 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -169.624 Base-Backbone interact. energy: 0.735 local terms energy: -144.548723 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -535.360390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724721 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.216 local terms energy: -130.968943 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -563.268301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.268301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900471 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.713 local terms energy: -137.892064 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -501.588877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.588877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.669668 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.113 local terms energy: -130.735668 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -34.300 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -518.120533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.120533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.713459 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -138.731 Base-Backbone interact. energy: 0.739 local terms energy: -139.436094 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -485.192745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.192745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.577479 (E_RNA) where: Base-Base interactions energy: -357.527 where: short stacking energy: -122.044 Base-Backbone interact. energy: 1.034 local terms energy: -132.084295 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -643.545823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.545823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.924037 (E_RNA) where: Base-Base interactions energy: -479.021 where: short stacking energy: -183.273 Base-Backbone interact. energy: -0.000 local terms energy: -164.902461 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.377 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: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -625.727118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.727118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.929788 (E_RNA) where: Base-Base interactions energy: -463.621 where: short stacking energy: -179.183 Base-Backbone interact. energy: -0.009 local terms energy: -162.299933 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -599.488020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561439 (E_RNA) where: Base-Base interactions energy: -452.817 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.378 local terms energy: -146.366347 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -42.787 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -588.688804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.351314 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.145 local terms energy: -144.534624 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -540.820331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.820331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801525 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.605 local terms energy: -144.710225 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -35.973 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -584.551464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.137626 (E_RNA) where: Base-Base interactions energy: -442.223 where: short stacking energy: -168.233 Base-Backbone interact. energy: -1.613 local terms energy: -141.302560 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -543.463824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315332 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.107 local terms energy: -127.867502 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -496.201552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.201552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.144734 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -143.288 Base-Backbone interact. energy: 0.295 local terms energy: -121.876152 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -539.090736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.090736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.848407 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -153.523 Base-Backbone interact. energy: 0.272 local terms energy: -139.089151 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 4.758 (S_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: 29 Temperature: 1.350000 Total energy: -480.552373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.552373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206614 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.141 local terms energy: -130.211203 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -644.006360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.006360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.156000 (E_RNA) where: Base-Base interactions energy: -476.780 where: short stacking energy: -185.650 Base-Backbone interact. energy: -0.001 local terms energy: -167.375039 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -52.272 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -628.132181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.132181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.353588 (E_RNA) where: Base-Base interactions energy: -467.163 where: short stacking energy: -179.885 Base-Backbone interact. energy: -0.001 local terms energy: -161.190331 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.135 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -597.515461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990561 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -166.836 Base-Backbone interact. energy: 0.190 local terms energy: -152.090021 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -596.791396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971216 (E_RNA) where: Base-Base interactions energy: -450.115 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.493 local terms energy: -146.363622 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -46.147 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -588.767027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.091280 (E_RNA) where: Base-Base interactions energy: -447.615 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.405 local terms energy: -141.071736 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -538.917721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652572 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.415 local terms energy: -139.562513 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -529.145348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.145348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.392269 (E_RNA) where: Base-Base interactions energy: -394.717 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.323 local terms energy: -136.352286 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -36.682 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -530.652146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.926964 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -157.405 Base-Backbone interact. energy: 0.383 local terms energy: -133.273907 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -543.470403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985105 (E_RNA) where: Base-Base interactions energy: -409.699 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.502 local terms energy: -136.783194 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -37.142 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -482.145912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.145912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.066340 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.381 local terms energy: -120.215618 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -643.759184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.759184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.943538 (E_RNA) where: Base-Base interactions energy: -473.395 where: short stacking energy: -182.900 Base-Backbone interact. energy: -0.042 local terms energy: -170.506907 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -49.815 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -629.451980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.451980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.650875 (E_RNA) where: Base-Base interactions energy: -471.168 where: short stacking energy: -179.285 Base-Backbone interact. energy: -0.212 local terms energy: -158.270903 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.377 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -594.025003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478340 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -166.702 Base-Backbone interact. energy: 0.292 local terms energy: -148.546688 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -44.250 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -605.219255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433199 (E_RNA) where: Base-Base interactions energy: -452.689 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.433 local terms energy: -152.312112 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -45.106 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -592.553175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859227 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.959 local terms energy: -136.939965 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -44.015 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -545.398525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.547262 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -151.473 Base-Backbone interact. energy: -1.032 local terms energy: -137.100655 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -533.797052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212162 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -150.909 Base-Backbone interact. energy: 4.151 local terms energy: -135.367774 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -528.520749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070527 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.443 local terms energy: -122.398395 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -530.852289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.852289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336458 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.852 local terms energy: -107.962362 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -484.451567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.451567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.963236 (E_RNA) where: Base-Base interactions energy: -364.574 where: short stacking energy: -147.080 Base-Backbone interact. energy: 2.379 local terms energy: -125.768626 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -641.989286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.989286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.349632 (E_RNA) where: Base-Base interactions energy: -474.316 where: short stacking energy: -182.743 Base-Backbone interact. energy: -0.001 local terms energy: -168.032338 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -633.970259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.970259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.088038 (E_RNA) where: Base-Base interactions energy: -470.097 where: short stacking energy: -179.057 Base-Backbone interact. energy: -0.008 local terms energy: -163.982494 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.229 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -617.039633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.039633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.073991 (E_RNA) where: Base-Base interactions energy: -456.908 where: short stacking energy: -170.682 Base-Backbone interact. energy: -1.953 local terms energy: -158.212336 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -597.310330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439001 (E_RNA) where: Base-Base interactions energy: -453.642 where: short stacking energy: -169.776 Base-Backbone interact. energy: 1.073 local terms energy: -144.870389 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -39.964 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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -590.843685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231188 (E_RNA) where: Base-Base interactions energy: -452.902 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.142 local terms energy: -139.822535 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -537.497658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.497658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.334761 (E_RNA) where: Base-Base interactions energy: -397.125 where: short stacking energy: -149.911 Base-Backbone interact. energy: 1.116 local terms energy: -144.325629 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -533.036195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.036195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.663861 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.110 local terms energy: -132.308956 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -506.816494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.816494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917944 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.176 local terms energy: -112.169890 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -535.390219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.105805 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -143.952 Base-Backbone interact. energy: 0.710 local terms energy: -132.211621 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -489.407203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.407203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.019366 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -138.584 Base-Backbone interact. energy: -1.184 local terms energy: -127.917981 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -640.870705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.870705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.930433 (E_RNA) where: Base-Base interactions energy: -477.167 where: short stacking energy: -183.913 Base-Backbone interact. energy: -0.002 local terms energy: -163.761045 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -49.355 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: 33 Temperature: 0.950000 Total energy: -635.537902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.537902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.914800 (E_RNA) where: Base-Base interactions energy: -468.573 where: short stacking energy: -183.440 Base-Backbone interact. energy: -0.000 local terms energy: -167.341459 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -601.500195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.737697 (E_RNA) where: Base-Base interactions energy: -450.974 where: short stacking energy: -165.960 Base-Backbone interact. energy: -1.242 local terms energy: -149.520816 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -43.059 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: 33 Temperature: 1.050000 Total energy: -602.126646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456879 (E_RNA) where: Base-Base interactions energy: -457.024 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.766 local terms energy: -145.064342 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -588.327350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057458 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.513 local terms energy: -148.854504 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -44.431 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -558.253149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.253149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602331 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.107 local terms energy: -145.103413 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.466 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: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -510.362302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.947620 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -135.922 Base-Backbone interact. energy: -1.092 local terms energy: -130.048056 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -532.467841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.467841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502674 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -151.007 Base-Backbone interact. energy: 0.846 local terms energy: -129.116270 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 2.035 (S_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: 33 Temperature: 1.300000 Total energy: -506.653345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.653345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.344698 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -137.508 Base-Backbone interact. energy: 1.248 local terms energy: -137.818451 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -493.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056444 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.648 local terms energy: -124.239746 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -643.708836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.708836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.938415 (E_RNA) where: Base-Base interactions energy: -481.036 where: short stacking energy: -187.744 Base-Backbone interact. energy: -0.001 local terms energy: -162.901434 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.740 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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -630.103762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.103762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.175038 (E_RNA) where: Base-Base interactions energy: -468.494 where: short stacking energy: -181.942 Base-Backbone interact. energy: -0.122 local terms energy: -161.558892 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -609.113463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.113463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.124462 (E_RNA) where: Base-Base interactions energy: -457.677 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.701 local terms energy: -150.746962 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -591.395889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.953767 (E_RNA) where: Base-Base interactions energy: -447.512 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.734 local terms energy: -143.707660 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -559.655516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294099 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.496 local terms energy: -137.369947 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -581.258777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.258777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903733 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.386 local terms energy: -140.977300 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -40.113 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -523.025378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.025378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.420225 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -142.204 Base-Backbone interact. energy: 0.399 local terms energy: -136.929217 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 2.395 (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: 34 Temperature: 1.250000 Total energy: -527.406327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.637034 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -148.836 Base-Backbone interact. energy: 1.778 local terms energy: -139.075134 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.390 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: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -530.349863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.069612 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -143.142 Base-Backbone interact. energy: 1.930 local terms energy: -145.020771 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -37.758 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -489.175024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.175024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.025446 (E_RNA) where: Base-Base interactions energy: -376.003 where: short stacking energy: -139.871 Base-Backbone interact. energy: -0.452 local terms energy: -117.749151 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -645.981990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.981990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.098888 (E_RNA) where: Base-Base interactions energy: -481.640 where: short stacking energy: -187.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.695132 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.117 (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: 35 Temperature: 0.950000 Total energy: -630.821941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.821941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.988991 (E_RNA) where: Base-Base interactions energy: -475.473 where: short stacking energy: -183.389 Base-Backbone interact. energy: -0.003 local terms energy: -155.513350 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.322 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: 35 Temperature: 1.000000 Total energy: -609.194988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.419676 (E_RNA) where: Base-Base interactions energy: -451.621 where: short stacking energy: -172.543 Base-Backbone interact. energy: -2.388 local terms energy: -155.410882 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -595.120249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287383 (E_RNA) where: Base-Base interactions energy: -460.715 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.620 local terms energy: -133.952418 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -567.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.326516 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -160.532 Base-Backbone interact. energy: 0.412 local terms energy: -146.147907 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -576.680671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217019 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.062 local terms energy: -137.915350 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -511.105679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.105679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.821244 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -151.013 Base-Backbone interact. energy: 3.490 local terms energy: -124.935503 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 2.716 (S_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: 35 Temperature: 1.250000 Total energy: -531.955992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030424 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -149.723 Base-Backbone interact. energy: 0.242 local terms energy: -127.010515 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -520.760941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.760941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058928 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.535 local terms energy: -121.893872 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -497.108907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.108907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797790 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -138.588 Base-Backbone interact. energy: 0.241 local terms energy: -129.541400 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -638.856194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.856194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.187598 (E_RNA) where: Base-Base interactions energy: -478.416 where: short stacking energy: -180.520 Base-Backbone interact. energy: -0.575 local terms energy: -160.196489 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.776 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -641.346709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.346709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.568040 (E_RNA) where: Base-Base interactions energy: -477.878 where: short stacking energy: -182.936 Base-Backbone interact. energy: -0.001 local terms energy: -163.689087 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.513 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -609.402827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.402827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538877 (E_RNA) where: Base-Base interactions energy: -456.324 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.505 local terms energy: -152.709124 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -44.018 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -594.181150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434716 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.455 local terms energy: -150.981982 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -591.397726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781144 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -171.028 Base-Backbone interact. energy: 1.014 local terms energy: -146.747335 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -38.393 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -551.178293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854868 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -155.353 Base-Backbone interact. energy: 0.582 local terms energy: -132.815975 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -532.909982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.909982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.108110 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -156.416 Base-Backbone interact. energy: -1.103 local terms energy: -131.568255 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -528.261175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.261175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.543093 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.020 local terms energy: -127.665898 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -531.423702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.423702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.384205 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.069 local terms energy: -132.440005 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -528.342902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.342902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530275 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -142.880 Base-Backbone interact. energy: 0.630 local terms energy: -137.025750 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 4.187 (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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -635.209206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.209206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.430043 (E_RNA) where: Base-Base interactions energy: -476.598 where: short stacking energy: -182.648 Base-Backbone interact. energy: -0.240 local terms energy: -159.983135 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -619.913610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.913610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.419541 (E_RNA) where: Base-Base interactions energy: -466.220 where: short stacking energy: -178.982 Base-Backbone interact. energy: -1.126 local terms energy: -153.073553 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -625.472187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.472187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.609332 (E_RNA) where: Base-Base interactions energy: -458.576 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.211 local terms energy: -166.821829 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -48.467 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -597.737302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.737302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246725 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -168.147 Base-Backbone interact. energy: 0.433 local terms energy: -149.510305 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -598.795219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559239 (E_RNA) where: Base-Base interactions energy: -452.184 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.471 local terms energy: -146.904358 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -544.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637980 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -155.738 Base-Backbone interact. energy: 0.559 local terms energy: -123.946636 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -527.523777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.523777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.208276 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.084 local terms energy: -124.908891 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -37.166 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -514.525798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.525798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.000432 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.733 local terms energy: -125.584088 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -513.273230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.273230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258008 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -146.565 Base-Backbone interact. energy: 2.399 local terms energy: -117.757504 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.985 (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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -532.667800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.667800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.013711 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -155.295 Base-Backbone interact. energy: 5.312 local terms energy: -122.669139 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -632.826228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.826228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.975490 (E_RNA) where: Base-Base interactions energy: -465.458 where: short stacking energy: -178.596 Base-Backbone interact. energy: -0.003 local terms energy: -169.039298 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -619.436992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.436992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.517272 (E_RNA) where: Base-Base interactions energy: -466.608 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.560 local terms energy: -152.348389 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -630.029019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.029019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.356821 (E_RNA) where: Base-Base interactions energy: -467.831 where: short stacking energy: -185.382 Base-Backbone interact. energy: -0.568 local terms energy: -161.957636 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.493 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -591.912828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.912828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370154 (E_RNA) where: Base-Base interactions energy: -447.802 where: short stacking energy: -169.442 Base-Backbone interact. energy: 0.596 local terms energy: -145.163800 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -41.475 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -592.729738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920347 (E_RNA) where: Base-Base interactions energy: -448.755 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.206 local terms energy: -143.958966 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -41.444 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -551.875894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.870948 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -155.648 Base-Backbone interact. energy: 0.012 local terms energy: -134.395341 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -37.760 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -533.687157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.687157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595109 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.012 local terms energy: -120.031344 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -34.467 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -523.077672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.039131 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -150.059 Base-Backbone interact. energy: 2.206 local terms energy: -117.580982 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -561.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912420 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -157.553 Base-Backbone interact. energy: 5.008 local terms energy: -138.455784 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -499.749676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.935959 (E_RNA) where: Base-Base interactions energy: -384.562 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.302 local terms energy: -117.071546 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -636.436302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.436302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.572281 (E_RNA) where: Base-Base interactions energy: -466.878 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.000 local terms energy: -169.694277 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -630.684937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.684937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.738011 (E_RNA) where: Base-Base interactions energy: -468.584 where: short stacking energy: -180.678 Base-Backbone interact. energy: -0.253 local terms energy: -161.900955 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -47.068 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -623.928201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.928201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.959879 (E_RNA) where: Base-Base interactions energy: -468.640 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.506 local terms energy: -154.814276 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -44.910 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: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -601.056262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926668 (E_RNA) where: Base-Base interactions energy: -450.401 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.636 local terms energy: -150.890179 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -44.006 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: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -585.233580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144607 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -163.316 Base-Backbone interact. energy: 1.392 local terms energy: -150.772607 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -39.395 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -559.100392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.100392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740735 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -161.801 Base-Backbone interact. energy: 0.106 local terms energy: -141.762263 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -522.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.597736 (E_RNA) where: Base-Base interactions energy: -396.475 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.005 local terms energy: -128.455973 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -554.364516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.519811 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -159.559 Base-Backbone interact. energy: 4.116 local terms energy: -133.060336 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -543.021570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.021570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012110 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -159.375 Base-Backbone interact. energy: 0.968 local terms energy: -130.101263 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -36.208 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -503.015106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.015106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628982 (E_RNA) where: Base-Base interactions energy: -375.070 where: short stacking energy: -132.964 Base-Backbone interact. energy: -2.020 local terms energy: -128.538829 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.749 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -647.518333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.518333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.613753 (E_RNA) where: Base-Base interactions energy: -481.931 where: short stacking energy: -188.321 Base-Backbone interact. energy: -0.003 local terms energy: -165.680181 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -48.208 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: 40 Temperature: 0.950000 Total energy: -637.049686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.049686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.092352 (E_RNA) where: Base-Base interactions energy: -480.772 where: short stacking energy: -185.336 Base-Backbone interact. energy: -0.087 local terms energy: -156.233512 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -610.708584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.708584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988570 (E_RNA) where: Base-Base interactions energy: -457.696 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.267 local terms energy: -153.025936 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -600.158581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758681 (E_RNA) where: Base-Base interactions energy: -449.575 where: short stacking energy: -173.976 Base-Backbone interact. energy: -1.190 local terms energy: -149.993120 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -42.276 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -560.138651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.906672 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -153.140 Base-Backbone interact. energy: 4.086 local terms energy: -145.890642 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -580.841742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.841742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243834 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.396 local terms energy: -133.022180 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -536.099137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.099137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.300638 (E_RNA) where: Base-Base interactions energy: -407.067 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.403 local terms energy: -132.830196 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -511.488921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.488921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.660123 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.387 local terms energy: -142.519916 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -514.257906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.257906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.977936 (E_RNA) where: Base-Base interactions energy: -382.590 where: short stacking energy: -142.635 Base-Backbone interact. energy: 2.119 local terms energy: -135.507363 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -38.035 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -520.794997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.794997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.762406 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.987 local terms energy: -118.932439 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -640.577314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.577314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.748494 (E_RNA) where: Base-Base interactions energy: -479.809 where: short stacking energy: -188.636 Base-Backbone interact. energy: -0.002 local terms energy: -160.937179 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -50.578 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -637.123974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.123974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.165859 (E_RNA) where: Base-Base interactions energy: -472.138 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.001 local terms energy: -165.199972 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -614.065752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.065752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.820234 (E_RNA) where: Base-Base interactions energy: -456.828 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.243 local terms energy: -157.748663 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -44.867 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -600.974214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398964 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.031 local terms energy: -160.611286 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -557.357049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655852 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -149.872 Base-Backbone interact. energy: 2.707 local terms energy: -146.864263 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -544.505101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.505101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.149505 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.729 local terms energy: -130.894225 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -600.489491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917243 (E_RNA) where: Base-Base interactions energy: -451.962 where: short stacking energy: -171.854 Base-Backbone interact. energy: 4.426 local terms energy: -153.381001 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -46.209 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: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -535.500976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256071 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -157.596 Base-Backbone interact. energy: 2.286 local terms energy: -130.334919 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -492.208510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.208510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.172514 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -140.125 Base-Backbone interact. energy: -0.600 local terms energy: -127.456466 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -539.961724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.961724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.460301 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -145.687 Base-Backbone interact. energy: -1.077 local terms energy: -139.919190 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -641.567644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.567644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.629679 (E_RNA) where: Base-Base interactions energy: -483.066 where: short stacking energy: -187.632 Base-Backbone interact. energy: -0.122 local terms energy: -159.115023 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -628.331673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.331673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.470109 (E_RNA) where: Base-Base interactions energy: -471.959 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.123 local terms energy: -156.388125 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -611.474642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.474642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.675996 (E_RNA) where: Base-Base interactions energy: -463.274 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.647 local terms energy: -147.755049 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -44.849 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -603.105457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.105457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286719 (E_RNA) where: Base-Base interactions energy: -457.640 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.789 local terms energy: -144.857124 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -44.503 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -549.460117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.460117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.151538 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.902 local terms energy: -141.435240 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -550.934023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313715 (E_RNA) where: Base-Base interactions energy: -414.115 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.524 local terms energy: -137.674146 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -574.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456393 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.831 local terms energy: -131.678576 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -532.375165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.475309 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -144.372 Base-Backbone interact. energy: 0.253 local terms energy: -132.811438 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 2.100 (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: 42 Temperature: 1.300000 Total energy: -509.434191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.434191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.830356 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -139.231 Base-Backbone interact. energy: -2.159 local terms energy: -133.844039 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -39.411 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -488.551324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.551324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673073 (E_RNA) where: Base-Base interactions energy: -372.602 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.007 local terms energy: -118.891268 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -637.881791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.881791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.101961 (E_RNA) where: Base-Base interactions energy: -477.589 where: short stacking energy: -185.197 Base-Backbone interact. energy: -0.042 local terms energy: -160.471371 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -641.851719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.851719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.117774 (E_RNA) where: Base-Base interactions energy: -473.580 where: short stacking energy: -183.558 Base-Backbone interact. energy: -0.003 local terms energy: -168.534859 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -52.235 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -608.311079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.640178 (E_RNA) where: Base-Base interactions energy: -455.841 where: short stacking energy: -176.035 Base-Backbone interact. energy: -0.628 local terms energy: -152.171226 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -605.427601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.667082 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.377 local terms energy: -155.862493 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -563.850804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781241 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -157.754 Base-Backbone interact. energy: 1.290 local terms energy: -139.082249 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -36.861 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -587.147078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685501 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.190 local terms energy: -147.401055 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -40.384 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -546.310074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113118 (E_RNA) where: Base-Base interactions energy: -410.884 where: short stacking energy: -156.957 Base-Backbone interact. energy: 0.351 local terms energy: -137.579900 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -535.341127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.376134 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -157.194 Base-Backbone interact. energy: 0.047 local terms energy: -130.519950 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -37.691 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -535.088724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.088724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.469735 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -149.074 Base-Backbone interact. energy: 0.950 local terms energy: -132.253306 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -500.422334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.422334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396472 (E_RNA) where: Base-Base interactions energy: -382.516 where: short stacking energy: -145.244 Base-Backbone interact. energy: 0.050 local terms energy: -121.929900 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 3.974 (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: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -642.086651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.086651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.176058 (E_RNA) where: Base-Base interactions energy: -485.849 where: short stacking energy: -187.489 Base-Backbone interact. energy: -0.005 local terms energy: -156.322061 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -52.340 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -631.650828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.650828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.021977 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -178.000 Base-Backbone interact. energy: -0.205 local terms energy: -159.609704 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -618.947939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.947939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.042295 (E_RNA) where: Base-Base interactions energy: -458.578 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.931 local terms energy: -159.533458 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -45.809 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -605.101259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248589 (E_RNA) where: Base-Base interactions energy: -450.825 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.933 local terms energy: -153.490082 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -589.917348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572145 (E_RNA) where: Base-Base interactions energy: -449.833 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.165 local terms energy: -140.574190 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -39.586 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -549.658818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385526 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -158.284 Base-Backbone interact. energy: 0.624 local terms energy: -124.815971 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -552.367934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.367934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816500 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -147.244 Base-Backbone interact. energy: 1.238 local terms energy: -142.527483 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -527.569786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.569786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.755333 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -152.881 Base-Backbone interact. energy: 5.644 local terms energy: -131.747865 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -517.799388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.799388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839974 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -144.137 Base-Backbone interact. energy: 1.387 local terms energy: -127.618005 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -34.809 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -529.978794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.978794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.147444 (E_RNA) where: Base-Base interactions energy: -403.508 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.301 local terms energy: -126.338037 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -39.907 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: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -645.869106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.869106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.974700 (E_RNA) where: Base-Base interactions energy: -484.922 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.051316 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -640.233422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.233422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.345077 (E_RNA) where: Base-Base interactions energy: -474.273 where: short stacking energy: -181.856 Base-Backbone interact. energy: -0.003 local terms energy: -166.069326 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.039 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -616.532058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.532058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.744462 (E_RNA) where: Base-Base interactions energy: -459.718 where: short stacking energy: -175.213 Base-Backbone interact. energy: -0.806 local terms energy: -156.220304 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -604.783426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.783426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384250 (E_RNA) where: Base-Base interactions energy: -456.109 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.135 local terms energy: -149.140706 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -594.040885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419156 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -163.508 Base-Backbone interact. energy: -1.618 local terms energy: -146.844952 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -552.426638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667767 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.332 local terms energy: -133.942721 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -527.651732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.651732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.602594 (E_RNA) where: Base-Base interactions energy: -391.505 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.999 local terms energy: -140.098242 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 4.951 (S_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: 45 Temperature: 1.250000 Total energy: -527.218822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.218822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.893105 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -151.528 Base-Backbone interact. energy: -1.068 local terms energy: -128.648791 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -504.058636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389812 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -145.123 Base-Backbone interact. energy: 0.369 local terms energy: -124.840429 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -520.369635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.369635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.130012 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -148.880 Base-Backbone interact. energy: 1.353 local terms energy: -123.435289 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -36.789 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: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -639.668814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.668814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.961017 (E_RNA) where: Base-Base interactions energy: -478.368 where: short stacking energy: -187.641 Base-Backbone interact. energy: -0.127 local terms energy: -161.837501 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -634.791373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.791373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.013841 (E_RNA) where: Base-Base interactions energy: -476.686 where: short stacking energy: -183.127 Base-Backbone interact. energy: -0.000 local terms energy: -158.327010 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -616.022654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.022654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.093025 (E_RNA) where: Base-Base interactions energy: -466.992 where: short stacking energy: -178.214 Base-Backbone interact. energy: -0.006 local terms energy: -149.094589 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -45.927 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -599.237059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.488485 (E_RNA) where: Base-Base interactions energy: -448.905 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.031 local terms energy: -150.552287 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -41.644 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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -604.639657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.639657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897301 (E_RNA) where: Base-Base interactions energy: -455.137 where: short stacking energy: -175.026 Base-Backbone interact. energy: -0.328 local terms energy: -149.431773 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -548.351892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.074801 (E_RNA) where: Base-Base interactions energy: -414.447 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.090 local terms energy: -136.538395 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -36.206 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -544.971202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.971202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296988 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.375 local terms energy: -146.193170 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -555.251664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122048 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.875 local terms energy: -145.637203 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -38.749 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: 46 Temperature: 1.300000 Total energy: -519.212746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.212746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.899787 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -145.262 Base-Backbone interact. energy: 3.382 local terms energy: -114.015547 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -39.418 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: 46 Temperature: 1.350000 Total energy: -492.299098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.299098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923996 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -138.460 Base-Backbone interact. energy: 0.884 local terms energy: -128.053014 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -637.342134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.342134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.621301 (E_RNA) where: Base-Base interactions energy: -474.812 where: short stacking energy: -181.877 Base-Backbone interact. energy: -0.157 local terms energy: -163.502476 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -639.059226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.059226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.319712 (E_RNA) where: Base-Base interactions energy: -467.223 where: short stacking energy: -183.503 Base-Backbone interact. energy: -0.007 local terms energy: -172.089907 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -611.855062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.855062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.007804 (E_RNA) where: Base-Base interactions energy: -454.915 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.157 local terms energy: -156.935636 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -44.505 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -609.223373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.356964 (E_RNA) where: Base-Base interactions energy: -458.811 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.287 local terms energy: -150.462186 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -588.993416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.436578 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.062 local terms energy: -148.874019 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -541.568185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057591 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -146.138 Base-Backbone interact. energy: 1.455 local terms energy: -140.688347 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -35.480 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -537.121461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.121461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183008 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.117 local terms energy: -123.704370 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -521.753382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.948460 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -153.155 Base-Backbone interact. energy: 0.280 local terms energy: -137.318840 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -535.165568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.165568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.045921 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -153.531 Base-Backbone interact. energy: 0.655 local terms energy: -132.690626 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -507.086249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189354 (E_RNA) where: Base-Base interactions energy: -382.965 where: short stacking energy: -143.550 Base-Backbone interact. energy: 0.267 local terms energy: -129.508732 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -634.057487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.057487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.184604 (E_RNA) where: Base-Base interactions energy: -473.091 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.003 local terms energy: -161.091235 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.338 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -630.598881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.598881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.069454 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -184.528 Base-Backbone interact. energy: -0.161 local terms energy: -155.141706 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -608.588773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.793996 (E_RNA) where: Base-Base interactions energy: -447.139 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.870 local terms energy: -161.710266 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -606.899300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018313 (E_RNA) where: Base-Base interactions energy: -458.018 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.310 local terms energy: -148.689681 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -588.106219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618619 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -164.817 Base-Backbone interact. energy: 0.832 local terms energy: -144.390839 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -535.364954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430200 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.270 local terms energy: -138.886689 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -34.387 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -554.658320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.515901 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -157.056 Base-Backbone interact. energy: 4.067 local terms energy: -140.638244 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -541.797963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.484558 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -148.191 Base-Backbone interact. energy: -0.445 local terms energy: -130.081609 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -36.558 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -509.589975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.589975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113498 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -144.686 Base-Backbone interact. energy: 2.470 local terms energy: -130.920184 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -525.759862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.759862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.456853 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -152.669 Base-Backbone interact. energy: 0.515 local terms energy: -122.313366 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -642.787253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.787253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.847845 (E_RNA) where: Base-Base interactions energy: -485.129 where: short stacking energy: -186.386 Base-Backbone interact. energy: -0.158 local terms energy: -157.560836 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -48.943 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: 49 Temperature: 0.950000 Total energy: -617.424713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.424713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.902723 (E_RNA) where: Base-Base interactions energy: -460.265 where: short stacking energy: -180.150 Base-Backbone interact. energy: -1.618 local terms energy: -156.019718 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -627.170353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.170353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.231499 (E_RNA) where: Base-Base interactions energy: -470.386 where: short stacking energy: -181.218 Base-Backbone interact. energy: -0.000 local terms energy: -156.845308 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -599.804165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.056321 (E_RNA) where: Base-Base interactions energy: -449.780 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.271 local terms energy: -150.005223 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -45.089 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -608.399871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.399871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.647398 (E_RNA) where: Base-Base interactions energy: -456.532 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.044 local terms energy: -152.072082 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -570.337853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.337853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845838 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -162.580 Base-Backbone interact. energy: 4.102 local terms energy: -142.984334 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -40.856 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: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -537.691145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.676178 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -153.752 Base-Backbone interact. energy: 3.826 local terms energy: -131.219430 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -526.311407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.709323 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.370 local terms energy: -133.070983 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -519.079881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.079881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.696885 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.633 local terms energy: -116.815299 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -508.205808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.205808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.885685 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -155.138 Base-Backbone interact. energy: 1.361 local terms energy: -119.041065 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -621.645388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.645388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.105457 (E_RNA) where: Base-Base interactions energy: -460.744 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.428 local terms energy: -160.933828 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -47.740 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: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -642.187903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.187903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.248036 (E_RNA) where: Base-Base interactions energy: -476.150 where: short stacking energy: -181.264 Base-Backbone interact. energy: -0.156 local terms energy: -165.941476 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -603.993845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.993845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.299377 (E_RNA) where: Base-Base interactions energy: -460.524 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.051 local terms energy: -143.724859 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -622.989026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.989026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.296987 (E_RNA) where: Base-Base interactions energy: -466.021 where: short stacking energy: -177.607 Base-Backbone interact. energy: -0.000 local terms energy: -157.275963 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.206 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -601.714372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.714372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960582 (E_RNA) where: Base-Base interactions energy: -449.648 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.000 local terms energy: -152.312083 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -47.888 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -572.287463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.590451 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -155.097 Base-Backbone interact. energy: 1.475 local terms energy: -138.916613 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -532.200444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.200444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445656 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.032 local terms energy: -132.937047 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -537.144936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942926 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.436 local terms energy: -133.011337 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -545.656396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.656396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215548 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -160.217 Base-Backbone interact. energy: 0.201 local terms energy: -143.884686 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -516.796339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876937 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -145.220 Base-Backbone interact. energy: 1.287 local terms energy: -134.119375 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.752 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -625.128287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.128287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.537002 (E_RNA) where: Base-Base interactions energy: -456.814 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.474 local terms energy: -168.737254 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -613.867673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.867673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.413964 (E_RNA) where: Base-Base interactions energy: -452.423 where: short stacking energy: -175.806 Base-Backbone interact. energy: -0.015 local terms energy: -161.976081 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -44.042 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: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -632.282563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.282563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.458819 (E_RNA) where: Base-Base interactions energy: -477.491 where: short stacking energy: -184.071 Base-Backbone interact. energy: -0.216 local terms energy: -154.751539 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -620.536109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.536109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.783190 (E_RNA) where: Base-Base interactions energy: -467.373 where: short stacking energy: -174.594 Base-Backbone interact. energy: -0.042 local terms energy: -153.368752 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -48.709 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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -611.740231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.740231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.008907 (E_RNA) where: Base-Base interactions energy: -462.225 where: short stacking energy: -179.720 Base-Backbone interact. energy: -0.000 local terms energy: -149.783416 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.252 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -571.193880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644598 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -158.515 Base-Backbone interact. energy: 1.013 local terms energy: -145.498012 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -535.294866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.294866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.909417 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.548 local terms energy: -129.745312 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -553.041975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.041975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809797 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -155.300 Base-Backbone interact. energy: 0.163 local terms energy: -133.883697 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.049 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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -535.679410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.679410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687392 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -153.790 Base-Backbone interact. energy: 3.416 local terms energy: -132.627868 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -520.227092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213191 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -148.489 Base-Backbone interact. energy: 1.197 local terms energy: -128.765378 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -618.305953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.305953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.543837 (E_RNA) where: Base-Base interactions energy: -465.939 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.203 local terms energy: -152.401329 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -43.741 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -615.364695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.364695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.504990 (E_RNA) where: Base-Base interactions energy: -453.309 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.892 local terms energy: -162.879034 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -617.090716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.090716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.322029 (E_RNA) where: Base-Base interactions energy: -456.404 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.002 local terms energy: -160.915925 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -620.274371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.274371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.505979 (E_RNA) where: Base-Base interactions energy: -468.253 where: short stacking energy: -181.106 Base-Backbone interact. energy: -0.041 local terms energy: -152.212186 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -573.560073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.656799 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -160.005 Base-Backbone interact. energy: 2.106 local terms energy: -151.413169 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -39.891 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -593.685061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.685061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985576 (E_RNA) where: Base-Base interactions energy: -453.082 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.002 local terms energy: -140.901837 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -533.931239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.931239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.705146 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.845 local terms energy: -142.176817 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -549.064593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.064593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249889 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -156.095 Base-Backbone interact. energy: 3.626 local terms energy: -126.883298 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -531.106455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.248183 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -139.263 Base-Backbone interact. energy: 0.866 local terms energy: -139.665442 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 1.142 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -539.216448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.216448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484286 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -145.939 Base-Backbone interact. energy: -1.493 local terms energy: -134.473715 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -620.074141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.074141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.342346 (E_RNA) where: Base-Base interactions energy: -457.330 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.200 local terms energy: -162.812466 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -636.150815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.150815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.404277 (E_RNA) where: Base-Base interactions energy: -469.863 where: short stacking energy: -182.805 Base-Backbone interact. energy: -0.006 local terms energy: -166.535295 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -607.783410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.783410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.992340 (E_RNA) where: Base-Base interactions energy: -450.774 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.211 local terms energy: -157.007188 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -617.914945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.914945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.003124 (E_RNA) where: Base-Base interactions energy: -473.236 where: short stacking energy: -182.609 Base-Backbone interact. energy: -0.001 local terms energy: -144.766345 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -577.397989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740414 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -161.669 Base-Backbone interact. energy: -1.453 local terms energy: -142.624772 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -42.490 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -559.431023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.302978 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -158.075 Base-Backbone interact. energy: 0.098 local terms energy: -137.570388 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -40.568 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: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -597.051009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.051009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120049 (E_RNA) where: Base-Base interactions energy: -458.280 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.001 local terms energy: -139.900808 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -565.303651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609239 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -155.377 Base-Backbone interact. energy: 1.080 local terms energy: -146.452951 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -40.231 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -529.656837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733022 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.313 local terms energy: -132.311805 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -540.501573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.501573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208942 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -146.429 Base-Backbone interact. energy: 1.727 local terms energy: -142.744105 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -39.994 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: 54 Temperature: 0.900000 Total energy: -638.901344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.901344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.017739 (E_RNA) where: Base-Base interactions energy: -473.572 where: short stacking energy: -182.550 Base-Backbone interact. energy: -0.001 local terms energy: -165.444829 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -635.350542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.350542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.590089 (E_RNA) where: Base-Base interactions energy: -463.474 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.004 local terms energy: -172.112061 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.600 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -629.540280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.540280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.909136 (E_RNA) where: Base-Base interactions energy: -470.800 where: short stacking energy: -183.051 Base-Backbone interact. energy: -0.001 local terms energy: -159.108473 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.513 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: 54 Temperature: 1.050000 Total energy: -614.744418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.744418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.893899 (E_RNA) where: Base-Base interactions energy: -457.177 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.150 local terms energy: -157.566534 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -570.528239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331929 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -168.189 Base-Backbone interact. energy: -0.084 local terms energy: -139.316563 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -38.617 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -556.522724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.522724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986113 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.324 local terms energy: -134.680507 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -593.655517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.064189 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.003 local terms energy: -151.612073 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -52.307 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -547.761024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.761024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.611292 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -151.264 Base-Backbone interact. energy: 0.926 local terms energy: -139.118762 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -38.788 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -528.472984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.472984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.251092 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -143.463 Base-Backbone interact. energy: -0.493 local terms energy: -129.313021 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -511.143860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.044883 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -144.270 Base-Backbone interact. energy: 2.310 local terms energy: -125.794279 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -638.509207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.509207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.811856 (E_RNA) where: Base-Base interactions energy: -476.806 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.128 local terms energy: -161.877040 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -642.367133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.367133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.591442 (E_RNA) where: Base-Base interactions energy: -473.650 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.125 local terms energy: -168.816288 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -627.124825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.124825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.278753 (E_RNA) where: Base-Base interactions energy: -469.585 where: short stacking energy: -181.730 Base-Backbone interact. energy: -0.159 local terms energy: -157.534304 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -583.094975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.094975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493321 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -175.346 Base-Backbone interact. energy: 0.014 local terms energy: -140.113036 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -604.088033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.254548 (E_RNA) where: Base-Base interactions energy: -458.011 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.446 local terms energy: -145.797577 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -44.820 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -603.403754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.403754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677788 (E_RNA) where: Base-Base interactions energy: -457.245 where: short stacking energy: -182.498 Base-Backbone interact. energy: -0.919 local terms energy: -145.513829 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -543.971407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839001 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -149.433 Base-Backbone interact. energy: 2.621 local terms energy: -137.832977 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.910 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: 55 Temperature: 1.250000 Total energy: -552.596882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.596882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.205484 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.043 local terms energy: -138.743748 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -39.861 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -529.130999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.130999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805952 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -161.727 Base-Backbone interact. energy: 0.328 local terms energy: -112.469030 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -524.085981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.085981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.081950 (E_RNA) where: Base-Base interactions energy: -391.256 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.273 local terms energy: -134.552686 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.996 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -640.450840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.450840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.807878 (E_RNA) where: Base-Base interactions energy: -475.900 where: short stacking energy: -186.855 Base-Backbone interact. energy: -0.122 local terms energy: -164.786088 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -629.966393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.966393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.334196 (E_RNA) where: Base-Base interactions energy: -478.721 where: short stacking energy: -187.839 Base-Backbone interact. energy: -0.042 local terms energy: -151.571846 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -622.222297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.222297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.321036 (E_RNA) where: Base-Base interactions energy: -468.130 where: short stacking energy: -181.225 Base-Backbone interact. energy: -0.609 local terms energy: -153.582651 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -596.739297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.739297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272701 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -167.642 Base-Backbone interact. energy: 2.200 local terms energy: -153.102992 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -42.120 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -605.846599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.846599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.231118 (E_RNA) where: Base-Base interactions energy: -450.609 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.042 local terms energy: -157.850199 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -585.069047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695968 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.934 local terms energy: -152.659565 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -574.305998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795403 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.157 local terms energy: -145.172974 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -41.291 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: 56 Temperature: 1.250000 Total energy: -532.046216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.046216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.795416 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -146.676 Base-Backbone interact. energy: 5.658 local terms energy: -130.825196 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -542.750269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.750269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347974 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -147.746 Base-Backbone interact. energy: -1.497 local terms energy: -133.723629 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -39.215 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: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -501.004573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.004573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.493261 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.267 local terms energy: -125.479793 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -642.573571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.573571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.064900 (E_RNA) where: Base-Base interactions energy: -472.737 where: short stacking energy: -178.041 Base-Backbone interact. energy: -0.055 local terms energy: -170.273425 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -632.558637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.558637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.037661 (E_RNA) where: Base-Base interactions energy: -462.154 where: short stacking energy: -181.478 Base-Backbone interact. energy: -0.027 local terms energy: -170.856574 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -628.357741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.357741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.576274 (E_RNA) where: Base-Base interactions energy: -471.200 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.000 local terms energy: -157.375710 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -614.301532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.301532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.340401 (E_RNA) where: Base-Base interactions energy: -457.014 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.000 local terms energy: -157.325591 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -592.620890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965790 (E_RNA) where: Base-Base interactions energy: -439.516 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.548 local terms energy: -152.901792 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -43.093 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -606.123257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.123257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199862 (E_RNA) where: Base-Base interactions energy: -459.876 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.307 local terms energy: -149.138843 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -558.292559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.565715 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.180 local terms energy: -132.388205 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -36.401 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -547.397106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.397106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578308 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.300 local terms energy: -129.653919 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -507.611873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.611873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.604075 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -142.837 Base-Backbone interact. energy: 1.528 local terms energy: -125.073596 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -482.158289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.158289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395402 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -137.820 Base-Backbone interact. energy: 1.001 local terms energy: -123.223328 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 4.237 (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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -653.276090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.276090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.473466 (E_RNA) where: Base-Base interactions energy: -481.434 where: short stacking energy: -185.705 Base-Backbone interact. energy: -0.001 local terms energy: -172.039040 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -52.046 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -641.486896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.486896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.616717 (E_RNA) where: Base-Base interactions energy: -474.160 where: short stacking energy: -179.129 Base-Backbone interact. energy: -0.005 local terms energy: -167.451847 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -51.986 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -630.331938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.331938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.613831 (E_RNA) where: Base-Base interactions energy: -476.196 where: short stacking energy: -187.269 Base-Backbone interact. energy: -0.002 local terms energy: -154.415802 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -619.037861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.037861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.395443 (E_RNA) where: Base-Base interactions energy: -457.813 where: short stacking energy: -176.673 Base-Backbone interact. energy: -0.292 local terms energy: -161.291404 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.698 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -591.218001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494383 (E_RNA) where: Base-Base interactions energy: -453.179 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.002 local terms energy: -140.218116 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -579.121776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330068 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -173.062 Base-Backbone interact. energy: 0.804 local terms energy: -131.363145 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -41.420 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -549.923684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.849499 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -153.370 Base-Backbone interact. energy: 1.868 local terms energy: -143.518355 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -542.193290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.881245 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -154.298 Base-Backbone interact. energy: -1.549 local terms energy: -129.570442 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.494 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: 58 Temperature: 1.300000 Total energy: -516.786285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016495 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.396 local terms energy: -127.988092 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -30.743 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: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -476.465514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.465514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.239309 (E_RNA) where: Base-Base interactions energy: -356.247 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.633 local terms energy: -127.358655 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -644.270842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.270842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.563642 (E_RNA) where: Base-Base interactions energy: -475.681 where: short stacking energy: -182.937 Base-Backbone interact. energy: -0.001 local terms energy: -168.881734 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.008 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -637.460003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.460003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.587074 (E_RNA) where: Base-Base interactions energy: -465.589 where: short stacking energy: -179.372 Base-Backbone interact. energy: -0.003 local terms energy: -171.995190 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -627.450754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.450754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.869983 (E_RNA) where: Base-Base interactions energy: -468.620 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.027 local terms energy: -159.223392 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -612.342266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.342266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.653898 (E_RNA) where: Base-Base interactions energy: -461.926 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.003 local terms energy: -151.542839 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -619.950081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.950081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.993001 (E_RNA) where: Base-Base interactions energy: -467.437 where: short stacking energy: -179.120 Base-Backbone interact. energy: -0.125 local terms energy: -152.431095 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -542.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.550760 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.017 local terms energy: -133.579436 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -560.960966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.694903 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.828 local terms energy: -133.286184 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -550.825967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.825967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673069 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.253 local terms energy: -129.721907 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -510.712323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.712323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.028971 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -148.137 Base-Backbone interact. energy: 2.376 local terms energy: -122.845985 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -486.958811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.844655 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -135.662 Base-Backbone interact. energy: -1.207 local terms energy: -125.068217 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -33.906 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: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -646.627975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.627975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.932706 (E_RNA) where: Base-Base interactions energy: -477.511 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.289 local terms energy: -169.606172 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -635.960605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.960605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.180693 (E_RNA) where: Base-Base interactions energy: -468.548 where: short stacking energy: -181.150 Base-Backbone interact. energy: -0.004 local terms energy: -167.628539 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -634.878830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.878830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.229938 (E_RNA) where: Base-Base interactions energy: -471.744 where: short stacking energy: -183.459 Base-Backbone interact. energy: -0.003 local terms energy: -163.482747 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -605.250706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.603161 (E_RNA) where: Base-Base interactions energy: -462.420 where: short stacking energy: -175.812 Base-Backbone interact. energy: -0.043 local terms energy: -143.140187 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -45.068 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: 60 Temperature: 1.100000 Total energy: -605.744502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848756 (E_RNA) where: Base-Base interactions energy: -455.524 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.001 local terms energy: -150.324635 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -539.386672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022236 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -147.230 Base-Backbone interact. energy: 4.328 local terms energy: -136.964311 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -34.882 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -560.702619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815385 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.757 local terms energy: -140.193347 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -539.720215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778005 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -155.342 Base-Backbone interact. energy: 0.716 local terms energy: -136.095126 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -489.681413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.681413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836676 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -137.727 Base-Backbone interact. energy: 1.055 local terms energy: -103.689084 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 2.155 (S_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: 60 Temperature: 1.350000 Total energy: -440.935446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.935446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.945237 (E_RNA) where: Base-Base interactions energy: -325.785 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.189 local terms energy: -120.678149 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -649.936768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.936768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.263964 (E_RNA) where: Base-Base interactions energy: -476.455 where: short stacking energy: -187.084 Base-Backbone interact. energy: -0.000 local terms energy: -173.808503 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -648.956935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.956935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.041740 (E_RNA) where: Base-Base interactions energy: -478.054 where: short stacking energy: -182.568 Base-Backbone interact. energy: -0.000 local terms energy: -170.986949 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -617.522711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.522711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.707034 (E_RNA) where: Base-Base interactions energy: -466.704 where: short stacking energy: -183.616 Base-Backbone interact. energy: -0.044 local terms energy: -150.959107 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -46.805 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -614.435057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.435057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.652588 (E_RNA) where: Base-Base interactions energy: -462.161 where: short stacking energy: -177.737 Base-Backbone interact. energy: -0.631 local terms energy: -153.533796 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -604.845887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549247 (E_RNA) where: Base-Base interactions energy: -447.464 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.698 local terms energy: -158.058015 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -567.795382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025732 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -154.166 Base-Backbone interact. energy: 3.849 local terms energy: -143.435362 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -40.266 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -550.435702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.435702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.575437 (E_RNA) where: Base-Base interactions energy: -416.396 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.391 local terms energy: -133.788293 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -515.073765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.787222 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -144.265 Base-Backbone interact. energy: 0.407 local terms energy: -136.175267 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 2.713 (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: 61 Temperature: 1.300000 Total energy: -530.207447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.207447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951438 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.708 local terms energy: -132.485499 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -451.242054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.242054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.377450 (E_RNA) where: Base-Base interactions energy: -346.839 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.439 local terms energy: -109.279206 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -639.896005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.896005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.093050 (E_RNA) where: Base-Base interactions energy: -475.033 where: short stacking energy: -181.785 Base-Backbone interact. energy: -0.001 local terms energy: -165.058962 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -637.334802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.334802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.594835 (E_RNA) where: Base-Base interactions energy: -475.945 where: short stacking energy: -183.798 Base-Backbone interact. energy: -0.017 local terms energy: -161.632905 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -51.869 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -620.720467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.720467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.828408 (E_RNA) where: Base-Base interactions energy: -467.191 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.002 local terms energy: -153.635400 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -622.577215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.577215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.776269 (E_RNA) where: Base-Base interactions energy: -466.512 where: short stacking energy: -182.242 Base-Backbone interact. energy: 0.048 local terms energy: -156.312097 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -611.857503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.857503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.090703 (E_RNA) where: Base-Base interactions energy: -453.409 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.042 local terms energy: -159.129093 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -572.483138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103370 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -161.822 Base-Backbone interact. energy: 0.036 local terms energy: -145.034305 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -552.112373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.630682 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.363 local terms energy: -141.968494 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -531.433445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.730594 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -144.697 Base-Backbone interact. energy: -1.022 local terms energy: -138.997627 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 2.297 (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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -537.651777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.310230 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -150.053 Base-Backbone interact. energy: 2.023 local terms energy: -132.325569 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -447.018245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.018245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.004863 (E_RNA) where: Base-Base interactions energy: -341.222 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.690 local terms energy: -110.496531 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -641.713645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.713645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.808811 (E_RNA) where: Base-Base interactions energy: -477.161 where: short stacking energy: -179.334 Base-Backbone interact. energy: -0.005 local terms energy: -164.643103 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.723 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: 63 Temperature: 0.950000 Total energy: -638.534990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.534990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.604617 (E_RNA) where: Base-Base interactions energy: -470.583 where: short stacking energy: -183.002 Base-Backbone interact. energy: -0.001 local terms energy: -168.020578 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.863 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -629.466994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.466994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.575133 (E_RNA) where: Base-Base interactions energy: -466.402 where: short stacking energy: -178.021 Base-Backbone interact. energy: -0.003 local terms energy: -163.803764 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -624.300514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.300514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.585807 (E_RNA) where: Base-Base interactions energy: -472.802 where: short stacking energy: -179.557 Base-Backbone interact. energy: -0.157 local terms energy: -152.200051 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -611.845028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.845028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.714908 (E_RNA) where: Base-Base interactions energy: -464.367 where: short stacking energy: -179.142 Base-Backbone interact. energy: -0.132 local terms energy: -148.561767 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -556.959572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.959572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.286718 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -162.560 Base-Backbone interact. energy: 2.150 local terms energy: -132.222384 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -40.705 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: 63 Temperature: 1.200000 Total energy: -579.185271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618739 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.236 local terms energy: -149.368696 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -550.223585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881327 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -158.746 Base-Backbone interact. energy: 0.552 local terms energy: -138.734490 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -510.407499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.055018 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.029 local terms energy: -118.753953 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -455.946669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.946669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.143975 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.133 local terms energy: -108.265038 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -635.002670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.002670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.206172 (E_RNA) where: Base-Base interactions energy: -474.917 where: short stacking energy: -182.344 Base-Backbone interact. energy: -0.004 local terms energy: -160.285548 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -640.885557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.885557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.107257 (E_RNA) where: Base-Base interactions energy: -478.828 where: short stacking energy: -184.859 Base-Backbone interact. energy: -0.280 local terms energy: -161.999121 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -631.255945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.255945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.388085 (E_RNA) where: Base-Base interactions energy: -477.217 where: short stacking energy: -181.161 Base-Backbone interact. energy: -0.486 local terms energy: -154.467818 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -27.349 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: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -628.636346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.636346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.898330 (E_RNA) where: Base-Base interactions energy: -460.302 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.122 local terms energy: -168.928444 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.262 (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: 64 Temperature: 1.100000 Total energy: -571.779023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217291 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.274 local terms energy: -136.230767 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -39.486 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: 64 Temperature: 1.150000 Total energy: -599.121225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.121225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.443520 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.030 local terms energy: -152.905828 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.041 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -559.555818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384302 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -156.449 Base-Backbone interact. energy: 2.706 local terms energy: -146.557448 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -560.392760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560471 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.993 local terms energy: -137.931712 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -41.035 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: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -474.083265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.083265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.357249 (E_RNA) where: Base-Base interactions energy: -360.530 where: short stacking energy: -129.597 Base-Backbone interact. energy: 0.846 local terms energy: -116.672407 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -484.753273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.753273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.086921 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -132.480 Base-Backbone interact. energy: 1.261 local terms energy: -112.133639 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -636.416418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.416418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.504626 (E_RNA) where: Base-Base interactions energy: -473.502 where: short stacking energy: -181.210 Base-Backbone interact. energy: -0.001 local terms energy: -163.001529 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.097 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -637.430410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.430410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.768589 (E_RNA) where: Base-Base interactions energy: -473.984 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.013 local terms energy: -164.730378 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -632.953658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.953658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.122824 (E_RNA) where: Base-Base interactions energy: -470.350 where: short stacking energy: -185.625 Base-Backbone interact. energy: -0.003 local terms energy: -162.770347 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -623.999265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.999265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.490737 (E_RNA) where: Base-Base interactions energy: -457.742 where: short stacking energy: -176.953 Base-Backbone interact. energy: -0.001 local terms energy: -166.747812 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -567.061911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.061911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.570837 (E_RNA) where: Base-Base interactions energy: -419.754 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.026 local terms energy: -147.790572 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -567.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.223638 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.625 local terms energy: -139.107817 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -591.010925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596123 (E_RNA) where: Base-Base interactions energy: -456.983 where: short stacking energy: -173.750 Base-Backbone interact. energy: 0.843 local terms energy: -136.547582 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -543.873057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.873057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.875204 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.214 local terms energy: -132.246241 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -505.086805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.086805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.958857 (E_RNA) where: Base-Base interactions energy: -387.988 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.585 local terms energy: -117.385455 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -485.115207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.115207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.096053 (E_RNA) where: Base-Base interactions energy: -368.653 where: short stacking energy: -132.546 Base-Backbone interact. energy: 0.957 local terms energy: -120.400256 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -33.830 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -635.581730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.581730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.740082 (E_RNA) where: Base-Base interactions energy: -470.864 where: short stacking energy: -181.501 Base-Backbone interact. energy: -0.004 local terms energy: -164.871902 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -629.698437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.698437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.763532 (E_RNA) where: Base-Base interactions energy: -470.362 where: short stacking energy: -183.799 Base-Backbone interact. energy: -0.144 local terms energy: -159.258145 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -629.560409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.560409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.598030 (E_RNA) where: Base-Base interactions energy: -473.889 where: short stacking energy: -181.887 Base-Backbone interact. energy: -0.002 local terms energy: -155.707896 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.073 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -618.223947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.223947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.497588 (E_RNA) where: Base-Base interactions energy: -465.592 where: short stacking energy: -175.624 Base-Backbone interact. energy: -0.002 local terms energy: -152.904387 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -566.934338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.934338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732995 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -158.182 Base-Backbone interact. energy: 0.019 local terms energy: -145.654048 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -37.110 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -564.947924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482791 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -165.447 Base-Backbone interact. energy: 0.468 local terms energy: -143.287267 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -41.563 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: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -596.295156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464051 (E_RNA) where: Base-Base interactions energy: -453.333 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.280 local terms energy: -145.253377 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -541.342417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.342417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460793 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -148.991 Base-Backbone interact. energy: -1.047 local terms energy: -143.271807 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -526.649629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.649629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.775066 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.495 local terms energy: -136.122825 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -529.370331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.370331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.429257 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -150.892 Base-Backbone interact. energy: 0.132 local terms energy: -134.957035 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -643.249852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.249852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.299642 (E_RNA) where: Base-Base interactions energy: -479.338 where: short stacking energy: -189.377 Base-Backbone interact. energy: -0.159 local terms energy: -163.802613 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -638.138455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.138455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.453221 (E_RNA) where: Base-Base interactions energy: -477.391 where: short stacking energy: -181.246 Base-Backbone interact. energy: -0.001 local terms energy: -161.060989 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -633.137633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.137633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.525577 (E_RNA) where: Base-Base interactions energy: -471.780 where: short stacking energy: -181.455 Base-Backbone interact. energy: -0.005 local terms energy: -161.741370 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -614.544256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.544256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.773242 (E_RNA) where: Base-Base interactions energy: -462.427 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.215 local terms energy: -152.130907 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -46.905 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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -567.917161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.917161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800883 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -160.869 Base-Backbone interact. energy: 0.227 local terms energy: -140.573066 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -608.140765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.140765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962386 (E_RNA) where: Base-Base interactions energy: -449.710 where: short stacking energy: -183.814 Base-Backbone interact. energy: -0.002 local terms energy: -159.249821 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -556.297097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607205 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -154.856 Base-Backbone interact. energy: 0.650 local terms energy: -135.190143 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -40.562 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: 67 Temperature: 1.250000 Total energy: -523.528553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.528553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.085680 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.083 local terms energy: -128.268088 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 5.557 (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: 67 Temperature: 1.300000 Total energy: -554.141608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.624424 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -160.551 Base-Backbone interact. energy: 2.574 local terms energy: -133.095568 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -524.146645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.146645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.480658 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -149.522 Base-Backbone interact. energy: 2.109 local terms energy: -118.419710 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -637.885138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.885138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.941751 (E_RNA) where: Base-Base interactions energy: -479.273 where: short stacking energy: -184.780 Base-Backbone interact. energy: -0.591 local terms energy: -158.076913 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -635.226328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.226328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.554346 (E_RNA) where: Base-Base interactions energy: -478.670 where: short stacking energy: -184.623 Base-Backbone interact. energy: -0.001 local terms energy: -156.883841 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -621.807000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.807000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.006907 (E_RNA) where: Base-Base interactions energy: -468.374 where: short stacking energy: -184.227 Base-Backbone interact. energy: -0.488 local terms energy: -153.144336 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.455 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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -626.608957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.608957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.916805 (E_RNA) where: Base-Base interactions energy: -466.852 where: short stacking energy: -179.992 Base-Backbone interact. energy: -0.044 local terms energy: -160.627419 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -600.530845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.530845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007075 (E_RNA) where: Base-Base interactions energy: -450.909 where: short stacking energy: -177.878 Base-Backbone interact. energy: -0.600 local terms energy: -149.498067 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -575.697638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.697638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152110 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -167.035 Base-Backbone interact. energy: 0.015 local terms energy: -140.871918 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -548.082288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909268 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.548 local terms energy: -145.761680 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -533.987171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.987171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.240836 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -159.142 Base-Backbone interact. energy: 3.027 local terms energy: -114.632424 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -531.769892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.769892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.810602 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.913 local terms energy: -124.485065 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -36.440 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: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -540.222377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134560 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -160.844 Base-Backbone interact. energy: 1.580 local terms energy: -129.508927 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -643.419223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.419223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.513706 (E_RNA) where: Base-Base interactions energy: -487.008 where: short stacking energy: -188.884 Base-Backbone interact. energy: -0.004 local terms energy: -156.501557 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -636.741765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.741765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.584938 (E_RNA) where: Base-Base interactions energy: -465.750 where: short stacking energy: -178.571 Base-Backbone interact. energy: -0.000 local terms energy: -171.834265 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -629.991941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.991941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.340442 (E_RNA) where: Base-Base interactions energy: -466.021 where: short stacking energy: -178.918 Base-Backbone interact. energy: -0.505 local terms energy: -163.828929 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -631.328953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.328953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.382362 (E_RNA) where: Base-Base interactions energy: -465.187 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.000 local terms energy: -166.955995 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -614.534907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.534907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.693763 (E_RNA) where: Base-Base interactions energy: -464.675 where: short stacking energy: -181.226 Base-Backbone interact. energy: -0.001 local terms energy: -151.759596 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -561.066013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.465180 (E_RNA) where: Base-Base interactions energy: -429.479 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.261 local terms energy: -131.724586 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -38.604 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: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -549.289741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.704064 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.929 local terms energy: -133.460302 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -539.302230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477121 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.118 local terms energy: -130.303747 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -513.733424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.733424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.440955 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.339 local terms energy: -135.953182 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -541.649528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.214155 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -156.352 Base-Backbone interact. energy: 0.689 local terms energy: -126.979568 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -636.953287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.953287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.098078 (E_RNA) where: Base-Base interactions energy: -466.960 where: short stacking energy: -179.528 Base-Backbone interact. energy: -0.556 local terms energy: -169.582915 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.233 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: 70 Temperature: 0.950000 Total energy: -634.311919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.311919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.347761 (E_RNA) where: Base-Base interactions energy: -467.413 where: short stacking energy: -182.502 Base-Backbone interact. energy: -0.001 local terms energy: -166.933727 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -51.627 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -630.525245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.525245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.985249 (E_RNA) where: Base-Base interactions energy: -468.385 where: short stacking energy: -186.410 Base-Backbone interact. energy: -0.001 local terms energy: -162.599600 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -626.608876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.608876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.865890 (E_RNA) where: Base-Base interactions energy: -470.979 where: short stacking energy: -179.773 Base-Backbone interact. energy: -0.398 local terms energy: -155.489074 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -618.801098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.801098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.999890 (E_RNA) where: Base-Base interactions energy: -462.602 where: short stacking energy: -180.263 Base-Backbone interact. energy: -0.361 local terms energy: -156.037464 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -542.673234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.673234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.381652 (E_RNA) where: Base-Base interactions energy: -401.176 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.237 local terms energy: -144.969315 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -41.683 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -559.747470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.747470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.211507 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -150.142 Base-Backbone interact. energy: 0.214 local terms energy: -148.143299 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -40.269 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -546.973001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.973001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.223575 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -151.660 Base-Backbone interact. energy: 1.864 local terms energy: -132.159860 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -40.175 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -550.755611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.755611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662171 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.942 local terms energy: -139.982237 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -41.167 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -513.204579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.204579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.544166 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -146.369 Base-Backbone interact. energy: 0.833 local terms energy: -120.858994 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -635.697565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.697565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.745880 (E_RNA) where: Base-Base interactions energy: -470.780 where: short stacking energy: -179.363 Base-Backbone interact. energy: -0.005 local terms energy: -164.960637 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.282 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -644.795129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.795129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.013261 (E_RNA) where: Base-Base interactions energy: -471.228 where: short stacking energy: -183.265 Base-Backbone interact. energy: -0.000 local terms energy: -173.785347 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -631.708280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.708280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.283600 (E_RNA) where: Base-Base interactions energy: -469.681 where: short stacking energy: -180.116 Base-Backbone interact. energy: -0.501 local terms energy: -162.102090 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -49.388 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: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -619.353812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.353812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.534869 (E_RNA) where: Base-Base interactions energy: -470.978 where: short stacking energy: -181.724 Base-Backbone interact. energy: -0.000 local terms energy: -148.556403 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.569 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -618.860047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.860047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.136957 (E_RNA) where: Base-Base interactions energy: -469.005 where: short stacking energy: -179.645 Base-Backbone interact. energy: -0.005 local terms energy: -150.640062 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -566.408335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.408335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014747 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.197 local terms energy: -125.841059 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -528.170341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.090827 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -150.809 Base-Backbone interact. energy: 6.422 local terms energy: -132.887451 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -534.303374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.303374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.846887 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -150.327 Base-Backbone interact. energy: 0.224 local terms energy: -132.689257 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -542.242840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.242840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.129970 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -151.684 Base-Backbone interact. energy: 0.393 local terms energy: -126.381602 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -38.582 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -525.023491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.023491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.129334 (E_RNA) where: Base-Base interactions energy: -389.849 where: short stacking energy: -151.106 Base-Backbone interact. energy: -1.163 local terms energy: -135.118046 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -40.062 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: 72 Temperature: 0.900000 Total energy: -640.685695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.685695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.108098 (E_RNA) where: Base-Base interactions energy: -474.202 where: short stacking energy: -189.667 Base-Backbone interact. energy: -0.044 local terms energy: -166.862334 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -632.399057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.399057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.616137 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -178.150 Base-Backbone interact. energy: -0.014 local terms energy: -163.491846 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -52.179 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: 72 Temperature: 1.000000 Total energy: -642.867362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.913493 (E_RNA) where: Base-Base interactions energy: -480.544 where: short stacking energy: -182.635 Base-Backbone interact. energy: -0.000 local terms energy: -164.197515 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -626.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.202064 (E_RNA) where: Base-Base interactions energy: -465.485 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.001 local terms energy: -161.716072 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.552 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: 72 Temperature: 1.100000 Total energy: -610.719271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.841022 (E_RNA) where: Base-Base interactions energy: -459.212 where: short stacking energy: -176.072 Base-Backbone interact. energy: -0.888 local terms energy: -152.297517 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -565.559377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.840887 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -164.659 Base-Backbone interact. energy: 0.222 local terms energy: -136.898232 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -545.949819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.188708 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.582 local terms energy: -129.055082 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -540.725953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040013 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -153.658 Base-Backbone interact. energy: 0.354 local terms energy: -134.612275 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -529.195466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.195466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.552945 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.350 local terms energy: -123.731474 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -529.165714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.162783 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.037 local terms energy: -136.837102 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -641.083700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.083700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.203027 (E_RNA) where: Base-Base interactions energy: -479.726 where: short stacking energy: -186.296 Base-Backbone interact. energy: -0.122 local terms energy: -161.354256 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -50.171 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -637.207985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.207985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.424891 (E_RNA) where: Base-Base interactions energy: -466.942 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.001 local terms energy: -170.482464 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -51.491 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: 73 Temperature: 1.000000 Total energy: -629.855623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.855623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.033354 (E_RNA) where: Base-Base interactions energy: -470.359 where: short stacking energy: -185.062 Base-Backbone interact. energy: -0.000 local terms energy: -159.955310 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -616.347542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.347542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.563111 (E_RNA) where: Base-Base interactions energy: -454.475 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.002 local terms energy: -164.427786 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -623.204181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.204181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.356127 (E_RNA) where: Base-Base interactions energy: -470.396 where: short stacking energy: -179.600 Base-Backbone interact. energy: -0.000 local terms energy: -152.960360 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -560.363238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.796034 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.219 local terms energy: -139.048940 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -563.590456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038293 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -159.569 Base-Backbone interact. energy: 0.245 local terms energy: -142.166731 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.294 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -551.234352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.234352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.910134 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -157.806 Base-Backbone interact. energy: 0.431 local terms energy: -139.760605 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -548.317045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.650205 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.596 local terms energy: -134.133122 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -39.320 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -518.744354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.744354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.662006 (E_RNA) where: Base-Base interactions energy: -388.620 where: short stacking energy: -142.603 Base-Backbone interact. energy: 1.673 local terms energy: -133.714638 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 1.918 (S_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: 74 Temperature: 0.900000 Total energy: -641.653061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.653061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.900623 (E_RNA) where: Base-Base interactions energy: -477.440 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.001 local terms energy: -164.459386 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -629.196058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.196058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.575495 (E_RNA) where: Base-Base interactions energy: -468.892 where: short stacking energy: -182.677 Base-Backbone interact. energy: -0.001 local terms energy: -160.682680 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -623.287602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.287602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.359511 (E_RNA) where: Base-Base interactions energy: -456.564 where: short stacking energy: -179.248 Base-Backbone interact. energy: -0.124 local terms energy: -166.671269 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -48.352 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: 74 Temperature: 1.050000 Total energy: -613.699553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.699553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.777036 (E_RNA) where: Base-Base interactions energy: -462.280 where: short stacking energy: -180.462 Base-Backbone interact. energy: -0.122 local terms energy: -152.632206 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -618.683063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.683063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.964859 (E_RNA) where: Base-Base interactions energy: -455.090 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.001 local terms energy: -163.873908 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.965 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -557.317573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869704 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -155.742 Base-Backbone interact. energy: -1.083 local terms energy: -137.896719 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -549.812228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.812228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662678 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.479 local terms energy: -132.399556 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -556.689602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.689602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.926515 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.868 local terms energy: -133.415979 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -41.131 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -556.858243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.858243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.799966 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -160.331 Base-Backbone interact. energy: -1.230 local terms energy: -125.002400 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -515.798029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.750798 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -144.589 Base-Backbone interact. energy: 5.832 local terms energy: -130.402620 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -646.772392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.772392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.064157 (E_RNA) where: Base-Base interactions energy: -477.360 where: short stacking energy: -183.143 Base-Backbone interact. energy: -0.001 local terms energy: -169.703367 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -50.872 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -636.508957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.508957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.740311 (E_RNA) where: Base-Base interactions energy: -472.110 where: short stacking energy: -183.521 Base-Backbone interact. energy: -0.486 local terms energy: -164.144631 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -622.993159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.993159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.332116 (E_RNA) where: Base-Base interactions energy: -464.129 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.000 local terms energy: -159.203191 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.109 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: 75 Temperature: 1.050000 Total energy: -631.471587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.471587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.642257 (E_RNA) where: Base-Base interactions energy: -469.721 where: short stacking energy: -182.828 Base-Backbone interact. energy: -0.001 local terms energy: -161.920162 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.935 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: 75 Temperature: 1.100000 Total energy: -613.963382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.963382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.269258 (E_RNA) where: Base-Base interactions energy: -457.602 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.628 local terms energy: -156.247850 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -580.308387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.308387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.595559 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.406 local terms energy: -151.957730 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -551.980402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.980402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951791 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.893 local terms energy: -141.622968 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -39.645 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -553.272906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766815 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.351 local terms energy: -134.508888 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -560.993763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.831250 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.632 local terms energy: -134.451576 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -41.753 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: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -525.342334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743492 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -147.618 Base-Backbone interact. energy: 2.419 local terms energy: -127.518989 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -647.022762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.022762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.328490 (E_RNA) where: Base-Base interactions energy: -473.235 where: short stacking energy: -180.545 Base-Backbone interact. energy: -0.003 local terms energy: -174.913060 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -636.122606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.122606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.471328 (E_RNA) where: Base-Base interactions energy: -471.466 where: short stacking energy: -183.064 Base-Backbone interact. energy: -0.012 local terms energy: -164.993273 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -626.277955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.277955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.873274 (E_RNA) where: Base-Base interactions energy: -471.875 where: short stacking energy: -185.607 Base-Backbone interact. energy: -0.239 local terms energy: -154.759934 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -626.934560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.934560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.414358 (E_RNA) where: Base-Base interactions energy: -466.681 where: short stacking energy: -180.554 Base-Backbone interact. energy: -0.122 local terms energy: -160.611056 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -623.744748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.744748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.997436 (E_RNA) where: Base-Base interactions energy: -466.456 where: short stacking energy: -180.003 Base-Backbone interact. energy: -0.165 local terms energy: -158.224856 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -561.228559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990174 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.389 local terms energy: -146.059225 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -38.778 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -554.444875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.966952 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -154.358 Base-Backbone interact. energy: 3.056 local terms energy: -134.602806 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -43.334 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -561.572468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338674 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.566 local terms energy: -139.718227 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -40.155 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: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -557.472213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432110 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.350 local terms energy: -140.366953 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -41.108 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -522.924992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.924992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.781811 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.134 local terms energy: -138.938873 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -649.189177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.189177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.333206 (E_RNA) where: Base-Base interactions energy: -477.614 where: short stacking energy: -186.342 Base-Backbone interact. energy: -0.002 local terms energy: -172.325709 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -631.397498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.397498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.483795 (E_RNA) where: Base-Base interactions energy: -472.027 where: short stacking energy: -183.459 Base-Backbone interact. energy: 0.038 local terms energy: -159.494493 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.042 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -626.347757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.347757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.457543 (E_RNA) where: Base-Base interactions energy: -473.318 where: short stacking energy: -184.711 Base-Backbone interact. energy: -0.001 local terms energy: -153.138845 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -618.265868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.265868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.639744 (E_RNA) where: Base-Base interactions energy: -465.974 where: short stacking energy: -184.470 Base-Backbone interact. energy: -0.000 local terms energy: -152.665289 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -621.020303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.020303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.061513 (E_RNA) where: Base-Base interactions energy: -462.953 where: short stacking energy: -175.484 Base-Backbone interact. energy: -0.122 local terms energy: -157.985980 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -566.754621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.754621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999747 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -162.700 Base-Backbone interact. energy: 3.265 local terms energy: -141.673153 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -558.487017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592452 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.386 local terms energy: -144.628757 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -544.760803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788015 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -153.988 Base-Backbone interact. energy: 0.622 local terms energy: -135.209334 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -547.142983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409821 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -161.935 Base-Backbone interact. energy: 1.495 local terms energy: -123.378716 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -40.697 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -534.806199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.482370 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -149.883 Base-Backbone interact. energy: 1.778 local terms energy: -133.431271 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -636.269553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.269553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.454675 (E_RNA) where: Base-Base interactions energy: -469.095 where: short stacking energy: -180.758 Base-Backbone interact. energy: -0.003 local terms energy: -167.493418 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.185 (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: 78 Temperature: 0.950000 Total energy: -651.835916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.835916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.998280 (E_RNA) where: Base-Base interactions energy: -482.844 where: short stacking energy: -186.777 Base-Backbone interact. energy: -0.003 local terms energy: -170.445070 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -625.962232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.962232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.134098 (E_RNA) where: Base-Base interactions energy: -465.354 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.575 local terms energy: -160.441412 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -614.164459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.164459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.465918 (E_RNA) where: Base-Base interactions energy: -464.024 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.331 local terms energy: -150.110367 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -617.702035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.702035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.974305 (E_RNA) where: Base-Base interactions energy: -462.092 where: short stacking energy: -177.987 Base-Backbone interact. energy: -0.127 local terms energy: -155.755695 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -571.960020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327537 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.020 local terms energy: -132.750661 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -554.843258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.843258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437082 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -156.101 Base-Backbone interact. energy: 0.072 local terms energy: -137.945226 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -554.428323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943409 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -150.733 Base-Backbone interact. energy: -1.282 local terms energy: -138.507141 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -537.095143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.095143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829514 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.195 local terms energy: -131.545299 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 2.734 (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: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -547.649671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959569 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.444 local terms energy: -132.209236 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -38.584 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -645.030398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.030398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.167429 (E_RNA) where: Base-Base interactions energy: -484.285 where: short stacking energy: -188.868 Base-Backbone interact. energy: -0.002 local terms energy: -160.880244 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -629.253269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.253269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.349290 (E_RNA) where: Base-Base interactions energy: -476.486 where: short stacking energy: -182.547 Base-Backbone interact. energy: -0.001 local terms energy: -152.862413 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -620.592949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.592949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.689146 (E_RNA) where: Base-Base interactions energy: -457.702 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.005 local terms energy: -163.849403 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -628.141814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.141814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.265443 (E_RNA) where: Base-Base interactions energy: -465.234 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.455 local terms energy: -162.577126 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -614.463845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.698539 (E_RNA) where: Base-Base interactions energy: -458.630 where: short stacking energy: -178.144 Base-Backbone interact. energy: -0.158 local terms energy: -155.910082 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -562.286672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.501894 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -159.771 Base-Backbone interact. energy: 0.268 local terms energy: -140.495529 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -572.471598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840333 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.289 local terms energy: -141.754050 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -41.792 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -535.769256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.769256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034335 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.434 local terms energy: -138.512437 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -35.857 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: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -540.011373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.011373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599677 (E_RNA) where: Base-Base interactions energy: -416.164 where: short stacking energy: -155.915 Base-Backbone interact. energy: 0.655 local terms energy: -130.408046 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -531.975958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.975958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267717 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -152.330 Base-Backbone interact. energy: 0.435 local terms energy: -124.722595 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -648.953150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.953150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.014595 (E_RNA) where: Base-Base interactions energy: -481.561 where: short stacking energy: -184.150 Base-Backbone interact. energy: -0.002 local terms energy: -167.451524 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -52.215 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -645.051032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.051032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.127893 (E_RNA) where: Base-Base interactions energy: -474.251 where: short stacking energy: -184.364 Base-Backbone interact. energy: -0.379 local terms energy: -170.497615 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -628.850407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.850407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.217232 (E_RNA) where: Base-Base interactions energy: -464.563 where: short stacking energy: -180.161 Base-Backbone interact. energy: -0.312 local terms energy: -164.342313 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -626.085669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.085669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.571489 (E_RNA) where: Base-Base interactions energy: -469.119 where: short stacking energy: -187.148 Base-Backbone interact. energy: -0.005 local terms energy: -157.841077 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -613.735253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.735253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.937085 (E_RNA) where: Base-Base interactions energy: -458.393 where: short stacking energy: -177.711 Base-Backbone interact. energy: -0.158 local terms energy: -155.386725 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -573.902462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024118 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.631 local terms energy: -139.389211 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -557.204423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.204423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.228070 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.976 local terms energy: -138.486124 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -513.031644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.031644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.936441 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -144.605 Base-Backbone interact. energy: 2.326 local terms energy: -123.349348 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -39.152 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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -542.509114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.509114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740179 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.327 local terms energy: -128.756270 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -525.274100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.274100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.684692 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.045 local terms energy: -124.707462 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -638.110407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.110407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.251732 (E_RNA) where: Base-Base interactions energy: -471.880 where: short stacking energy: -182.849 Base-Backbone interact. energy: -0.041 local terms energy: -166.329829 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -49.868 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -634.114532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.114532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.174989 (E_RNA) where: Base-Base interactions energy: -476.819 where: short stacking energy: -181.300 Base-Backbone interact. energy: -0.001 local terms energy: -157.355293 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -632.745903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.745903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.803958 (E_RNA) where: Base-Base interactions energy: -473.590 where: short stacking energy: -180.843 Base-Backbone interact. energy: -0.633 local terms energy: -158.581508 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -51.663 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -621.574121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.574121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.705336 (E_RNA) where: Base-Base interactions energy: -459.316 where: short stacking energy: -177.202 Base-Backbone interact. energy: -0.041 local terms energy: -162.348254 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.800 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: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -614.753218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.017570 (E_RNA) where: Base-Base interactions energy: -454.816 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.200247 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -47.319 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -577.801366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697269 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.145 local terms energy: -140.703631 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -550.483716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.483716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463447 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.917 local terms energy: -132.358873 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -542.123167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.123167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.349238 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -158.508 Base-Backbone interact. energy: 3.600 local terms energy: -131.801140 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -503.804688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.804688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.843363 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.495 local terms energy: -114.884200 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -535.583807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.583807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.688982 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -155.713 Base-Backbone interact. energy: 0.264 local terms energy: -127.008099 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -633.622685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.622685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.752134 (E_RNA) where: Base-Base interactions energy: -473.897 where: short stacking energy: -179.479 Base-Backbone interact. energy: -0.002 local terms energy: -159.853695 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -650.536206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.536206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.609627 (E_RNA) where: Base-Base interactions energy: -482.967 where: short stacking energy: -185.727 Base-Backbone interact. energy: -0.041 local terms energy: -167.601307 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -626.173697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.173697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.376559 (E_RNA) where: Base-Base interactions energy: -472.450 where: short stacking energy: -180.224 Base-Backbone interact. energy: -0.002 local terms energy: -153.924302 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.637 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -617.226539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.226539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.439327 (E_RNA) where: Base-Base interactions energy: -467.800 where: short stacking energy: -177.157 Base-Backbone interact. energy: -0.008 local terms energy: -149.631561 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.160 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: 82 Temperature: 1.100000 Total energy: -617.252680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.252680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.523995 (E_RNA) where: Base-Base interactions energy: -459.038 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.004 local terms energy: -158.811545 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -567.467632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138148 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -168.361 Base-Backbone interact. energy: 0.412 local terms energy: -135.548605 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -43.195 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -547.651360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.651360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.051818 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -152.425 Base-Backbone interact. energy: 2.566 local terms energy: -136.641032 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -39.443 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -550.108522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.762320 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -158.235 Base-Backbone interact. energy: 1.869 local terms energy: -129.187375 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -539.967112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.016487 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.464 local terms energy: -117.191620 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 2.049 (S_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: 82 Temperature: 1.350000 Total energy: -499.405932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.405932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092941 (E_RNA) where: Base-Base interactions energy: -377.832 where: short stacking energy: -138.221 Base-Backbone interact. energy: 1.720 local terms energy: -124.981163 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.439 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -634.696586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.696586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.905206 (E_RNA) where: Base-Base interactions energy: -476.219 where: short stacking energy: -182.411 Base-Backbone interact. energy: -0.001 local terms energy: -158.685465 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -639.965155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.965155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.026916 (E_RNA) where: Base-Base interactions energy: -484.038 where: short stacking energy: -188.409 Base-Backbone interact. energy: -0.197 local terms energy: -155.792022 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.838 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: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -635.416160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.416160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.667910 (E_RNA) where: Base-Base interactions energy: -473.025 where: short stacking energy: -179.832 Base-Backbone interact. energy: -0.001 local terms energy: -162.642542 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.833 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -628.868250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.868250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.961117 (E_RNA) where: Base-Base interactions energy: -463.718 where: short stacking energy: -179.168 Base-Backbone interact. energy: -0.003 local terms energy: -165.239914 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -614.908117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.908117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.091647 (E_RNA) where: Base-Base interactions energy: -457.527 where: short stacking energy: -179.483 Base-Backbone interact. energy: -0.001 local terms energy: -157.563812 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -570.307863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844460 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.411 local terms energy: -144.122198 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -571.826309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.256658 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.520 local terms energy: -137.208452 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -39.497 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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -549.240000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.240000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649213 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -155.543 Base-Backbone interact. energy: 2.562 local terms energy: -133.739711 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.061 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -552.509370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.509370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.772097 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -155.103 Base-Backbone interact. energy: 0.191 local terms energy: -134.283021 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -42.042 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: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -520.525385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.525385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.616490 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -149.591 Base-Backbone interact. energy: 3.089 local terms energy: -116.928362 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -649.849172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.849172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.005025 (E_RNA) where: Base-Base interactions energy: -477.621 where: short stacking energy: -184.055 Base-Backbone interact. energy: -0.042 local terms energy: -172.342034 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -50.654 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: 84 Temperature: 0.950000 Total energy: -647.943891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.943891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.950749 (E_RNA) where: Base-Base interactions energy: -487.073 where: short stacking energy: -189.936 Base-Backbone interact. energy: -0.157 local terms energy: -160.720194 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -629.350282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.350282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.496439 (E_RNA) where: Base-Base interactions energy: -469.786 where: short stacking energy: -180.692 Base-Backbone interact. energy: -0.001 local terms energy: -162.854898 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -623.308679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.308679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.330659 (E_RNA) where: Base-Base interactions energy: -472.033 where: short stacking energy: -181.499 Base-Backbone interact. energy: -0.577 local terms energy: -150.721590 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -49.644 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -610.721090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.721090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.943623 (E_RNA) where: Base-Base interactions energy: -461.027 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.042 local terms energy: -149.874865 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -50.415 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -555.627069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999250 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -160.383 Base-Backbone interact. energy: 0.035 local terms energy: -129.521045 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -571.765498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942627 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.278 local terms energy: -140.211523 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -560.755769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784054 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -160.181 Base-Backbone interact. energy: 0.415 local terms energy: -134.114375 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -537.857939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.857939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021230 (E_RNA) where: Base-Base interactions energy: -401.313 where: short stacking energy: -151.686 Base-Backbone interact. energy: 1.124 local terms energy: -140.832040 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -531.790152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.638730 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.528 local terms energy: -138.557846 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -642.106218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.106218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.401062 (E_RNA) where: Base-Base interactions energy: -480.214 where: short stacking energy: -186.571 Base-Backbone interact. energy: -0.122 local terms energy: -162.065585 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -50.763 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -638.659285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.659285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.797216 (E_RNA) where: Base-Base interactions energy: -467.842 where: short stacking energy: -177.873 Base-Backbone interact. energy: -0.280 local terms energy: -170.675704 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -627.047571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.047571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.228593 (E_RNA) where: Base-Base interactions energy: -475.070 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.001 local terms energy: -152.157605 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.732 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -621.539546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.539546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711580 (E_RNA) where: Base-Base interactions energy: -458.712 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.000 local terms energy: -162.999362 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.071 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: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -612.710253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.710253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.946764 (E_RNA) where: Base-Base interactions energy: -454.322 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.290 local terms energy: -158.512080 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -545.577080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.058526 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.911 local terms energy: -129.876194 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.102 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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -579.341216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.341216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701755 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -166.716 Base-Backbone interact. energy: 1.334 local terms energy: -139.781026 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -40.839 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: 85 Temperature: 1.250000 Total energy: -548.560561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.560561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126061 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.601 local terms energy: -136.731813 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 4.565 (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: 85 Temperature: 1.300000 Total energy: -548.793451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.414957 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.093 local terms energy: -126.774044 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -548.484322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.484322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.171737 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -160.332 Base-Backbone interact. energy: 1.464 local terms energy: -131.033440 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -39.077 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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -642.827279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.827279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.985943 (E_RNA) where: Base-Base interactions energy: -474.557 where: short stacking energy: -184.659 Base-Backbone interact. energy: -0.001 local terms energy: -168.428106 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -643.689304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.689304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.742331 (E_RNA) where: Base-Base interactions energy: -474.005 where: short stacking energy: -182.494 Base-Backbone interact. energy: -0.240 local terms energy: -169.498001 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -51.692 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -629.212781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.212781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.689445 (E_RNA) where: Base-Base interactions energy: -471.333 where: short stacking energy: -188.088 Base-Backbone interact. energy: -0.006 local terms energy: -158.350476 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -614.511842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.511842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.681126 (E_RNA) where: Base-Base interactions energy: -464.704 where: short stacking energy: -182.570 Base-Backbone interact. energy: -0.000 local terms energy: -149.976989 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -574.766729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887286 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.997 local terms energy: -133.397585 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -39.738 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -600.262720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365474 (E_RNA) where: Base-Base interactions energy: -466.041 where: short stacking energy: -178.449 Base-Backbone interact. energy: -0.000 local terms energy: -135.698638 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -565.859850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016438 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.135 local terms energy: -139.261215 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 1.157 (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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -575.832857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.391301 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.560 local terms energy: -136.446975 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -543.696229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917520 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.201 local terms energy: -134.895928 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -518.887964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.495708 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -154.528 Base-Backbone interact. energy: 6.808 local terms energy: -117.791371 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -39.099 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -640.663123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.663123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.983249 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -183.536 Base-Backbone interact. energy: -0.124 local terms energy: -166.560751 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -49.566 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -638.132379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.132379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.348791 (E_RNA) where: Base-Base interactions energy: -474.650 where: short stacking energy: -184.140 Base-Backbone interact. energy: -0.001 local terms energy: -163.698288 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.637 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -626.837571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.837571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.058992 (E_RNA) where: Base-Base interactions energy: -466.439 where: short stacking energy: -176.648 Base-Backbone interact. energy: -0.002 local terms energy: -160.617158 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -617.167752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.167752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.270216 (E_RNA) where: Base-Base interactions energy: -458.344 where: short stacking energy: -177.702 Base-Backbone interact. energy: -0.001 local terms energy: -158.924676 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.635 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -577.326174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.732871 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -160.665 Base-Backbone interact. energy: 3.237 local terms energy: -147.767582 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -564.443949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849187 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.049 local terms energy: -132.543256 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -42.896 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -601.377842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.377842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871183 (E_RNA) where: Base-Base interactions energy: -452.149 where: short stacking energy: -173.920 Base-Backbone interact. energy: -0.014 local terms energy: -149.988242 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -547.207846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.944042 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.382 local terms energy: -140.547093 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -37.110 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -563.529655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212370 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -163.165 Base-Backbone interact. energy: 2.749 local terms energy: -135.205611 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -535.948063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.948063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.509963 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.264 local terms energy: -121.439291 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -33.337 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -636.393107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.556847 (E_RNA) where: Base-Base interactions energy: -470.516 where: short stacking energy: -182.617 Base-Backbone interact. energy: -0.163 local terms energy: -165.877510 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -636.602357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.602357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.703572 (E_RNA) where: Base-Base interactions energy: -470.723 where: short stacking energy: -177.241 Base-Backbone interact. energy: -0.002 local terms energy: -165.978844 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -627.080970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.080970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.227107 (E_RNA) where: Base-Base interactions energy: -467.890 where: short stacking energy: -182.590 Base-Backbone interact. energy: -0.000 local terms energy: -159.336786 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.652 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: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -618.293487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.293487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.642585 (E_RNA) where: Base-Base interactions energy: -459.180 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.157 local terms energy: -159.306350 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.208 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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -586.185009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594709 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.876 local terms energy: -156.745464 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.412 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -558.955313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.447124 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -161.238 Base-Backbone interact. energy: 0.356 local terms energy: -134.906267 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -611.740434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.740434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926964 (E_RNA) where: Base-Base interactions energy: -461.707 where: short stacking energy: -179.313 Base-Backbone interact. energy: -0.005 local terms energy: -150.214065 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -561.289951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334226 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -157.741 Base-Backbone interact. energy: 1.337 local terms energy: -138.863769 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -556.338238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.215626 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -158.732 Base-Backbone interact. energy: 0.936 local terms energy: -132.240176 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -37.916 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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -540.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720041 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.713 local terms energy: -122.100732 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -39.497 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: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -639.319307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.319307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.469412 (E_RNA) where: Base-Base interactions energy: -478.719 where: short stacking energy: -184.802 Base-Backbone interact. energy: -0.041 local terms energy: -160.853302 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -637.640236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.640236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.003817 (E_RNA) where: Base-Base interactions energy: -472.212 where: short stacking energy: -181.778 Base-Backbone interact. energy: -0.001 local terms energy: -165.790081 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -626.298396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.298396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.449960 (E_RNA) where: Base-Base interactions energy: -465.974 where: short stacking energy: -179.880 Base-Backbone interact. energy: -0.587 local terms energy: -159.888869 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -598.303976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684734 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -168.335 Base-Backbone interact. energy: 1.043 local terms energy: -158.677510 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -45.122 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -623.637412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.637412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.719435 (E_RNA) where: Base-Base interactions energy: -471.195 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.000 local terms energy: -152.524426 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -610.621058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.621058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.885159 (E_RNA) where: Base-Base interactions energy: -459.066 where: short stacking energy: -179.694 Base-Backbone interact. energy: -0.518 local terms energy: -151.301034 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -547.130822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.130822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.036007 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -151.854 Base-Backbone interact. energy: 2.187 local terms energy: -135.385695 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -539.417927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.417927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116790 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.803 local terms energy: -133.979354 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -510.720828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.594098 (E_RNA) where: Base-Base interactions energy: -384.911 where: short stacking energy: -142.843 Base-Backbone interact. energy: 1.306 local terms energy: -128.989300 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -543.809491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.809491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256472 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -160.323 Base-Backbone interact. energy: 1.490 local terms energy: -119.808030 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -39.906 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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -653.647307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.647307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.068991 (E_RNA) where: Base-Base interactions energy: -484.766 where: short stacking energy: -187.329 Base-Backbone interact. energy: -0.122 local terms energy: -169.180687 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -641.739237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.739237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.784784 (E_RNA) where: Base-Base interactions energy: -474.711 where: short stacking energy: -187.062 Base-Backbone interact. energy: -0.122 local terms energy: -166.951195 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -596.774949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.774949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145396 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -168.544 Base-Backbone interact. energy: -1.034 local terms energy: -161.906275 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -614.996782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.996782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.076342 (E_RNA) where: Base-Base interactions energy: -465.854 where: short stacking energy: -180.872 Base-Backbone interact. energy: -0.004 local terms energy: -149.219016 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -48.115 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -624.259570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.259570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.470245 (E_RNA) where: Base-Base interactions energy: -467.223 where: short stacking energy: -182.503 Base-Backbone interact. energy: -0.001 local terms energy: -157.255206 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -609.665312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.193680 (E_RNA) where: Base-Base interactions energy: -451.675 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.240 local terms energy: -158.278853 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.760 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -568.252135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.252135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804885 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -159.480 Base-Backbone interact. energy: 2.190 local terms energy: -137.174373 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -44.404 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -550.570615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.203592 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.012 local terms energy: -137.214910 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -540.515876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753388 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.493 local terms energy: -123.348424 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -523.254444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.254444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.893721 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.011 local terms energy: -113.033179 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -35.853 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -642.379484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.379484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.531224 (E_RNA) where: Base-Base interactions energy: -476.792 where: short stacking energy: -179.498 Base-Backbone interact. energy: -0.002 local terms energy: -165.979323 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -641.766005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.766005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.881747 (E_RNA) where: Base-Base interactions energy: -473.074 where: short stacking energy: -181.019 Base-Backbone interact. energy: -0.214 local terms energy: -168.593510 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -590.490476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978256 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.361 local terms energy: -148.241268 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -42.991 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -622.514165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.514165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.648563 (E_RNA) where: Base-Base interactions energy: -472.084 where: short stacking energy: -180.279 Base-Backbone interact. energy: -0.001 local terms energy: -150.563759 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -617.234246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.234246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.905570 (E_RNA) where: Base-Base interactions energy: -466.457 where: short stacking energy: -177.622 Base-Backbone interact. energy: -0.001 local terms energy: -151.447802 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.150 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: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -618.002495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.002495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.264960 (E_RNA) where: Base-Base interactions energy: -465.500 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.002 local terms energy: -152.763195 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.148 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -562.926562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815224 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -159.230 Base-Backbone interact. energy: 0.226 local terms energy: -136.748477 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -544.726516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.726516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744388 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -159.777 Base-Backbone interact. energy: 2.534 local terms energy: -131.383863 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -549.980725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.980725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850173 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.268 local terms energy: -134.911252 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -524.147275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.147275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.154419 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.048 local terms energy: -130.136041 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -36.383 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -645.896982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.896982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.009187 (E_RNA) where: Base-Base interactions energy: -486.943 where: short stacking energy: -187.964 Base-Backbone interact. energy: -0.002 local terms energy: -159.064068 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -633.964144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.964144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.439309 (E_RNA) where: Base-Base interactions energy: -468.572 where: short stacking energy: -186.777 Base-Backbone interact. energy: -0.590 local terms energy: -165.276482 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -640.619677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.619677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.965615 (E_RNA) where: Base-Base interactions energy: -475.937 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.043 local terms energy: -164.985886 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -580.111740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903980 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.639 local terms energy: -141.609664 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -622.034436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.210324 (E_RNA) where: Base-Base interactions energy: -464.117 where: short stacking energy: -181.487 Base-Backbone interact. energy: -0.003 local terms energy: -158.090567 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.366 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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -611.739622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.739622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.959563 (E_RNA) where: Base-Base interactions energy: -461.409 where: short stacking energy: -177.433 Base-Backbone interact. energy: -0.281 local terms energy: -150.269510 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.111 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -562.529356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179159 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -160.342 Base-Backbone interact. energy: 4.076 local terms energy: -135.386210 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -552.896481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.281952 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -156.913 Base-Backbone interact. energy: 0.377 local terms energy: -137.440067 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -533.938588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.938588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.053411 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -150.401 Base-Backbone interact. energy: 1.472 local terms energy: -136.949728 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -530.586655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.586655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.899753 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.256 local terms energy: -134.217594 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -640.294331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.294331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.531040 (E_RNA) where: Base-Base interactions energy: -470.577 where: short stacking energy: -181.622 Base-Backbone interact. energy: -0.000 local terms energy: -169.953447 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -634.357446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.357446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.420979 (E_RNA) where: Base-Base interactions energy: -473.456 where: short stacking energy: -182.451 Base-Backbone interact. energy: -0.001 local terms energy: -160.964950 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -634.027924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.027924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.454159 (E_RNA) where: Base-Base interactions energy: -468.863 where: short stacking energy: -179.196 Base-Backbone interact. energy: -0.000 local terms energy: -165.591051 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -624.483025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.483025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.155467 (E_RNA) where: Base-Base interactions energy: -469.580 where: short stacking energy: -185.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.574524 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.074 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -573.907969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854638 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.133 local terms energy: -146.788151 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -41.871 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: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -602.411818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728094 (E_RNA) where: Base-Base interactions energy: -455.204 where: short stacking energy: -177.953 Base-Backbone interact. energy: -0.001 local terms energy: -147.523503 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.375 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -558.798814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.287870 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -162.670 Base-Backbone interact. energy: 0.043 local terms energy: -125.375223 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -38.585 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -540.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.988611 (E_RNA) where: Base-Base interactions energy: -405.094 where: short stacking energy: -152.974 Base-Backbone interact. energy: 0.062 local terms energy: -136.956445 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -530.027511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372409 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -155.312 Base-Backbone interact. energy: -2.690 local terms energy: -115.396508 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 2.345 (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: 93 Temperature: 1.350000 Total energy: -526.153680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.153680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.739018 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -154.555 Base-Backbone interact. energy: 0.038 local terms energy: -120.355305 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -653.120723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.120723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.174323 (E_RNA) where: Base-Base interactions energy: -479.866 where: short stacking energy: -183.150 Base-Backbone interact. energy: -0.478 local terms energy: -172.830790 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -50.095 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -631.729468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.729468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.846801 (E_RNA) where: Base-Base interactions energy: -467.613 where: short stacking energy: -180.233 Base-Backbone interact. energy: -0.000 local terms energy: -164.233592 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -630.521440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.521440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.713488 (E_RNA) where: Base-Base interactions energy: -470.069 where: short stacking energy: -182.575 Base-Backbone interact. energy: -0.000 local terms energy: -160.644144 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.364 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -615.737700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.737700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.065342 (E_RNA) where: Base-Base interactions energy: -461.024 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.284 local terms energy: -154.757256 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.776 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -619.089869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.089869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.240457 (E_RNA) where: Base-Base interactions energy: -463.092 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.243 local terms energy: -155.905674 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -569.086430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645396 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -164.076 Base-Backbone interact. energy: 1.378 local terms energy: -139.724929 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -40.268 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: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -556.706202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.706202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082787 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -162.212 Base-Backbone interact. energy: 0.993 local terms energy: -129.234602 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -39.487 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -544.155887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.155887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262880 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -159.441 Base-Backbone interact. energy: 2.529 local terms energy: -125.332132 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -38.093 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -529.696545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.696545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.301655 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.240 local terms energy: -129.091497 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -525.636549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.636549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803031 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.545 local terms energy: -139.446743 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -644.098779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.098779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.121022 (E_RNA) where: Base-Base interactions energy: -479.291 where: short stacking energy: -183.030 Base-Backbone interact. energy: -0.122 local terms energy: -164.708261 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -638.363187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.363187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.892275 (E_RNA) where: Base-Base interactions energy: -473.127 where: short stacking energy: -183.535 Base-Backbone interact. energy: -0.000 local terms energy: -165.764843 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -632.281851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.438164 (E_RNA) where: Base-Base interactions energy: -474.005 where: short stacking energy: -181.511 Base-Backbone interact. energy: -0.239 local terms energy: -158.194950 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -618.921895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.921895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.159968 (E_RNA) where: Base-Base interactions energy: -464.209 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.825 local terms energy: -154.126040 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.247 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -617.921363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.921363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.267328 (E_RNA) where: Base-Base interactions energy: -462.087 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.043 local terms energy: -156.137347 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -565.913142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.913142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397028 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.164 local terms energy: -133.772388 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -42.614 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -549.570171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.570171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913981 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -151.847 Base-Backbone interact. energy: 1.214 local terms energy: -137.600557 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -36.732 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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -542.924889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852154 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.993 local terms energy: -131.536359 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -527.446013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.446013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.775779 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -151.588 Base-Backbone interact. energy: 0.768 local terms energy: -120.767580 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -524.936186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.936186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.150555 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -144.643 Base-Backbone interact. energy: -1.116 local terms energy: -132.149518 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -647.855632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.855632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.901724 (E_RNA) where: Base-Base interactions energy: -486.110 where: short stacking energy: -189.045 Base-Backbone interact. energy: -0.091 local terms energy: -161.700842 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -633.512112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.512112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.706256 (E_RNA) where: Base-Base interactions energy: -466.857 where: short stacking energy: -183.895 Base-Backbone interact. energy: -0.575 local terms energy: -166.274822 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -629.794451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.794451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.990066 (E_RNA) where: Base-Base interactions energy: -465.349 where: short stacking energy: -178.172 Base-Backbone interact. energy: -0.001 local terms energy: -164.640105 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -624.514151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.514151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.615851 (E_RNA) where: Base-Base interactions energy: -461.279 where: short stacking energy: -178.776 Base-Backbone interact. energy: -0.042 local terms energy: -163.294688 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.473 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -591.574873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742681 (E_RNA) where: Base-Base interactions energy: -444.142 where: short stacking energy: -172.508 Base-Backbone interact. energy: 0.587 local terms energy: -148.188029 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -600.396802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.396802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937045 (E_RNA) where: Base-Base interactions energy: -448.652 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.730 local terms energy: -151.554302 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -47.822 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -547.189459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.189459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.693903 (E_RNA) where: Base-Base interactions energy: -419.823 where: short stacking energy: -159.261 Base-Backbone interact. energy: 2.052 local terms energy: -129.923376 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -569.380402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.380402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632910 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -160.365 Base-Backbone interact. energy: -1.297 local terms energy: -139.469164 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -39.627 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: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -521.595674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.595674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.919028 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.300 local terms energy: -129.459594 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -526.205789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.205789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.874179 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -145.397 Base-Backbone interact. energy: -0.434 local terms energy: -132.814821 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 7.668 (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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -642.610559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.610559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.706117 (E_RNA) where: Base-Base interactions energy: -475.027 where: short stacking energy: -183.000 Base-Backbone interact. energy: -0.164 local terms energy: -167.514394 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -629.335591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.335591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.371809 (E_RNA) where: Base-Base interactions energy: -464.658 where: short stacking energy: -182.256 Base-Backbone interact. energy: -0.010 local terms energy: -164.704102 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.190 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -627.304757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.304757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.548289 (E_RNA) where: Base-Base interactions energy: -469.608 where: short stacking energy: -183.794 Base-Backbone interact. energy: -0.001 local terms energy: -157.938865 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -622.077801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.077801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.150764 (E_RNA) where: Base-Base interactions energy: -466.527 where: short stacking energy: -179.952 Base-Backbone interact. energy: -0.002 local terms energy: -155.621806 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -52.676 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -587.760405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108495 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.242 local terms energy: -145.716832 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -605.449360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.449360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643778 (E_RNA) where: Base-Base interactions energy: -455.797 where: short stacking energy: -175.764 Base-Backbone interact. energy: -0.001 local terms energy: -149.846531 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.473 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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -554.838715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.838715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529716 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.447 local terms energy: -138.442985 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.159 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -551.187252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534688 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -157.368 Base-Backbone interact. energy: 1.522 local terms energy: -139.994003 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -519.262616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.898211 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.085 local terms energy: -131.330738 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -545.837389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.837389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.523545 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -151.934 Base-Backbone interact. energy: -1.417 local terms energy: -135.927929 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -650.693978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.693978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.919987 (E_RNA) where: Base-Base interactions energy: -478.964 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.000 local terms energy: -171.955717 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -632.563760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.563760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.659328 (E_RNA) where: Base-Base interactions energy: -468.006 where: short stacking energy: -180.166 Base-Backbone interact. energy: 0.427 local terms energy: -165.080410 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -629.549434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.549434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.823204 (E_RNA) where: Base-Base interactions energy: -468.993 where: short stacking energy: -177.872 Base-Backbone interact. energy: -0.163 local terms energy: -160.666957 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -633.680428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.680428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.011134 (E_RNA) where: Base-Base interactions energy: -472.284 where: short stacking energy: -184.968 Base-Backbone interact. energy: -0.289 local terms energy: -161.437660 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.337 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -614.345103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.345103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.555322 (E_RNA) where: Base-Base interactions energy: -459.586 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.006 local terms energy: -154.963626 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -567.213317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.213317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.810484 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -158.642 Base-Backbone interact. energy: 1.004 local terms energy: -142.393371 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -572.017550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534621 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -160.395 Base-Backbone interact. energy: 1.961 local terms energy: -146.988092 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -537.172486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.172486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924883 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -150.962 Base-Backbone interact. energy: 1.402 local terms energy: -135.493826 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -547.484008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.484008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414241 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -157.588 Base-Backbone interact. energy: 0.369 local terms energy: -133.578065 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -40.970 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -513.967787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.967787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.327210 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.183 local terms energy: -124.553529 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -650.674595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.674595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.837168 (E_RNA) where: Base-Base interactions energy: -483.320 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.281 local terms energy: -167.236764 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -634.545541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.545541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.703760 (E_RNA) where: Base-Base interactions energy: -475.144 where: short stacking energy: -182.484 Base-Backbone interact. energy: -0.402 local terms energy: -159.157320 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -625.868671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.868671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.252561 (E_RNA) where: Base-Base interactions energy: -462.911 where: short stacking energy: -179.536 Base-Backbone interact. energy: -0.005 local terms energy: -163.337333 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -612.154010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.154010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.307786 (E_RNA) where: Base-Base interactions energy: -465.231 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.002 local terms energy: -147.074856 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -608.102000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.102000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424758 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.009 local terms energy: -160.728450 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -47.239 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: 99 Temperature: 1.150000 Total energy: -575.255712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486199 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -161.125 Base-Backbone interact. energy: 0.877 local terms energy: -137.034973 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -40.936 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -560.451110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737520 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -158.195 Base-Backbone interact. energy: 0.438 local terms energy: -133.313757 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -543.025021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.025021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.365908 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -146.223 Base-Backbone interact. energy: -1.355 local terms energy: -134.824482 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -38.711 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -535.969864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.013989 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -147.192 Base-Backbone interact. energy: 0.698 local terms energy: -136.817518 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -512.217318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.453411 (E_RNA) where: Base-Base interactions energy: -393.264 where: short stacking energy: -147.465 Base-Backbone interact. energy: 0.627 local terms energy: -120.816132 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 1.236 (S_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: 100 Temperature: 0.900000 Total energy: -650.999891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.999891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.076893 (E_RNA) where: Base-Base interactions energy: -483.730 where: short stacking energy: -185.309 Base-Backbone interact. energy: -0.001 local terms energy: -167.346188 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -631.830930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.830930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.964824 (E_RNA) where: Base-Base interactions energy: -472.392 where: short stacking energy: -183.274 Base-Backbone interact. energy: -0.043 local terms energy: -159.529765 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -51.255 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -631.655829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.655829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.764806 (E_RNA) where: Base-Base interactions energy: -471.428 where: short stacking energy: -186.374 Base-Backbone interact. energy: -0.001 local terms energy: -160.497720 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -619.426063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.426063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.466064 (E_RNA) where: Base-Base interactions energy: -467.302 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.001 local terms energy: -152.163115 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -577.111676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370334 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -174.160 Base-Backbone interact. energy: 4.090 local terms energy: -142.275077 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -603.684630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.684630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926193 (E_RNA) where: Base-Base interactions energy: -455.234 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.001 local terms energy: -148.690633 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.879 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -554.901764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809194 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.346 local terms energy: -138.652643 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -40.543 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -552.107169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.379266 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -156.937 Base-Backbone interact. energy: 0.050 local terms energy: -137.260706 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -519.986662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198222 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.146 local terms energy: -126.394175 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -517.852257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.852257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.552206 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.220 local terms energy: -113.668796 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -643.518119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.518119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.874878 (E_RNA) where: Base-Base interactions energy: -483.363 where: short stacking energy: -185.548 Base-Backbone interact. energy: -0.126 local terms energy: -160.385618 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -642.701227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.701227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.866867 (E_RNA) where: Base-Base interactions energy: -482.225 where: short stacking energy: -182.479 Base-Backbone interact. energy: -0.001 local terms energy: -164.201081 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -625.960434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.960434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.340742 (E_RNA) where: Base-Base interactions energy: -463.210 where: short stacking energy: -182.082 Base-Backbone interact. energy: -0.288 local terms energy: -162.843132 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -49.699 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -619.323140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.323140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.446353 (E_RNA) where: Base-Base interactions energy: -461.196 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.293 local terms energy: -157.957656 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.545 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -578.705547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381810 (E_RNA) where: Base-Base interactions energy: -428.560 where: short stacking energy: -168.430 Base-Backbone interact. energy: 0.411 local terms energy: -151.232420 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -613.430868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.034968 (E_RNA) where: Base-Base interactions energy: -461.099 where: short stacking energy: -180.164 Base-Backbone interact. energy: 0.303 local terms energy: -153.238447 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -560.837786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.600552 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -160.060 Base-Backbone interact. energy: 2.857 local terms energy: -137.459755 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -38.035 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -527.393885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.393885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.592387 (E_RNA) where: Base-Base interactions energy: -394.253 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.057 local terms energy: -134.282926 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -38.521 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -560.369212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.813768 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -158.564 Base-Backbone interact. energy: 0.883 local terms energy: -142.551945 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -520.189823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.189823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.134079 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.406 local terms energy: -124.852347 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -643.624731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.624731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.820919 (E_RNA) where: Base-Base interactions energy: -477.682 where: short stacking energy: -184.185 Base-Backbone interact. energy: -0.001 local terms energy: -166.138198 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -626.650489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.650489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.779081 (E_RNA) where: Base-Base interactions energy: -465.416 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.002 local terms energy: -161.361416 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.839 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: 102 Temperature: 1.000000 Total energy: -622.727211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.727211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.898305 (E_RNA) where: Base-Base interactions energy: -468.878 where: short stacking energy: -179.561 Base-Backbone interact. energy: -0.002 local terms energy: -154.018032 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -608.732359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.732359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092723 (E_RNA) where: Base-Base interactions energy: -464.814 where: short stacking energy: -180.414 Base-Backbone interact. energy: -0.371 local terms energy: -143.908428 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -622.499735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.499735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.828931 (E_RNA) where: Base-Base interactions energy: -462.862 where: short stacking energy: -181.296 Base-Backbone interact. energy: -0.013 local terms energy: -159.954303 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -570.002472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254737 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.174 local terms energy: -131.382935 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -42.373 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -561.807077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.399871 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -145.041 Base-Backbone interact. energy: 0.125 local terms energy: -139.816854 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -39.770 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: 102 Temperature: 1.250000 Total energy: -538.136612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.136612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.817503 (E_RNA) where: Base-Base interactions energy: -403.232 where: short stacking energy: -146.773 Base-Backbone interact. energy: 0.762 local terms energy: -136.347609 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -526.934496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984590 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.931 local terms energy: -128.107905 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 1.050 (S_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: 102 Temperature: 1.350000 Total energy: -570.704267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.704267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875154 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.310 local terms energy: -135.451587 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -42.322 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -640.023794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.023794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.159079 (E_RNA) where: Base-Base interactions energy: -477.876 where: short stacking energy: -178.845 Base-Backbone interact. energy: -0.001 local terms energy: -162.724686 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -624.033934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.033934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.289476 (E_RNA) where: Base-Base interactions energy: -461.293 where: short stacking energy: -177.799 Base-Backbone interact. energy: -0.158 local terms energy: -162.838566 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -631.271808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.271808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.601752 (E_RNA) where: Base-Base interactions energy: -477.798 where: short stacking energy: -181.717 Base-Backbone interact. energy: -0.044 local terms energy: -153.759854 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.174 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -624.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.627794 (E_RNA) where: Base-Base interactions energy: -470.042 where: short stacking energy: -181.490 Base-Backbone interact. energy: -0.279 local terms energy: -154.306960 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -608.472116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.911496 (E_RNA) where: Base-Base interactions energy: -460.381 where: short stacking energy: -177.870 Base-Backbone interact. energy: -0.006 local terms energy: -148.524323 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -46.665 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -575.798682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186860 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.075 local terms energy: -145.917210 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -562.219017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.219017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765601 (E_RNA) where: Base-Base interactions energy: -429.088 where: short stacking energy: -156.960 Base-Backbone interact. energy: 1.130 local terms energy: -134.808091 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -529.080311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.080311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.131079 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.022 local terms energy: -127.410976 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.833 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -532.459106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.534376 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.708 local terms energy: -129.512066 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -39.372 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: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -546.249040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.249040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.428864 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -155.956 Base-Backbone interact. energy: 0.518 local terms energy: -135.590751 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -644.397063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.397063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.614424 (E_RNA) where: Base-Base interactions energy: -483.674 where: short stacking energy: -186.840 Base-Backbone interact. energy: -0.001 local terms energy: -161.065720 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -625.756617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.756617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.962332 (E_RNA) where: Base-Base interactions energy: -462.159 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.028 local terms energy: -163.776010 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -47.967 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -620.052429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.052429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.082552 (E_RNA) where: Base-Base interactions energy: -462.082 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.022 local terms energy: -157.978721 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.231 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -618.959465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.959465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.284699 (E_RNA) where: Base-Base interactions energy: -471.793 where: short stacking energy: -180.455 Base-Backbone interact. energy: -0.157 local terms energy: -147.335112 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -620.402962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.402962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.840301 (E_RNA) where: Base-Base interactions energy: -470.028 where: short stacking energy: -182.679 Base-Backbone interact. energy: -0.005 local terms energy: -150.807247 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.040 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -568.023416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565924 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.038 local terms energy: -139.359053 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -41.267 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -567.007102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.007102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152829 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.563 local terms energy: -147.294939 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -516.436178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.179438 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -147.821 Base-Backbone interact. energy: -1.057 local terms energy: -110.557544 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -33.536 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -528.942040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.942040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096729 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -150.514 Base-Backbone interact. energy: 3.675 local terms energy: -135.280454 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.155 (S_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: 104 Temperature: 1.350000 Total energy: -544.771799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.935884 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.789 local terms energy: -128.804318 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.003 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: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -649.800280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.800280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.841217 (E_RNA) where: Base-Base interactions energy: -478.692 where: short stacking energy: -184.924 Base-Backbone interact. energy: -0.612 local terms energy: -170.537387 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.947 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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -632.747220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.747220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.787394 (E_RNA) where: Base-Base interactions energy: -465.093 where: short stacking energy: -176.070 Base-Backbone interact. energy: -0.007 local terms energy: -167.687858 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -619.789628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.789628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.948189 (E_RNA) where: Base-Base interactions energy: -460.079 where: short stacking energy: -180.789 Base-Backbone interact. energy: -0.176 local terms energy: -159.692806 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -615.809943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.809943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.076409 (E_RNA) where: Base-Base interactions energy: -472.748 where: short stacking energy: -180.993 Base-Backbone interact. energy: -0.001 local terms energy: -143.327519 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -619.796328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.796328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.410769 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -181.418 Base-Backbone interact. energy: -0.041 local terms energy: -149.227379 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -49.080 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -568.973100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489417 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.190 local terms energy: -140.395149 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -39.025 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -564.405528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865487 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -161.298 Base-Backbone interact. energy: 0.385 local terms energy: -135.704607 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -531.193534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.193534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964483 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -156.836 Base-Backbone interact. energy: 0.604 local terms energy: -127.631758 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 1.771 (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: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -534.412730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.076467 (E_RNA) where: Base-Base interactions energy: -402.030 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.988 local terms energy: -138.058581 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 6.664 (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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -540.552677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319128 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.088 local terms energy: -129.329135 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -40.604 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: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -638.052913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.052913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.394630 (E_RNA) where: Base-Base interactions energy: -469.902 where: short stacking energy: -180.268 Base-Backbone interact. energy: -0.000 local terms energy: -169.872031 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -631.391975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.391975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.497410 (E_RNA) where: Base-Base interactions energy: -478.407 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.125 local terms energy: -152.965761 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -626.212723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.212723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.237796 (E_RNA) where: Base-Base interactions energy: -473.293 where: short stacking energy: -180.295 Base-Backbone interact. energy: -0.051 local terms energy: -152.894222 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -616.215338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.215338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.256504 (E_RNA) where: Base-Base interactions energy: -462.318 where: short stacking energy: -181.504 Base-Backbone interact. energy: -0.046 local terms energy: -153.893181 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -616.537557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.537557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.966927 (E_RNA) where: Base-Base interactions energy: -462.880 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.395 local terms energy: -153.692125 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -568.872571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.872571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.190763 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.483 local terms energy: -137.187723 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -42.124 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -542.767505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.767505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525590 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.311 local terms energy: -139.273089 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -547.589290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.589290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606392 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -158.662 Base-Backbone interact. energy: 1.344 local terms energy: -141.010651 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -543.395366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.695276 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.210 local terms energy: -125.880245 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -40.187 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: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -527.634868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.634868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.334697 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -143.360 Base-Backbone interact. energy: 2.767 local terms energy: -125.472071 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -38.702 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -653.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.530148 (E_RNA) where: Base-Base interactions energy: -482.436 where: short stacking energy: -186.034 Base-Backbone interact. energy: -0.001 local terms energy: -171.093635 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -632.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.756719 (E_RNA) where: Base-Base interactions energy: -469.163 where: short stacking energy: -177.924 Base-Backbone interact. energy: -0.006 local terms energy: -163.588446 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -627.557029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.557029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.858518 (E_RNA) where: Base-Base interactions energy: -465.119 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.279 local terms energy: -162.460742 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -620.003923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.003923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.240081 (E_RNA) where: Base-Base interactions energy: -460.684 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.066 local terms energy: -159.490129 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -612.508715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.585790 (E_RNA) where: Base-Base interactions energy: -455.875 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.282 local terms energy: -157.211458 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -571.731303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.731303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118829 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -157.521 Base-Backbone interact. energy: 0.257 local terms energy: -152.686995 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -537.360878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.360878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402955 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.096 local terms energy: -139.857618 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -545.111258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.111258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397596 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.220 local terms energy: -126.916924 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -539.790086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.790086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889215 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -158.872 Base-Backbone interact. energy: 1.947 local terms energy: -132.961635 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -519.432652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.432652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.835019 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.226 local terms energy: -131.583618 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -638.244836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.244836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.429216 (E_RNA) where: Base-Base interactions energy: -473.482 where: short stacking energy: -186.343 Base-Backbone interact. energy: -0.001 local terms energy: -164.945966 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -48.461 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -642.149331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.149331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.198683 (E_RNA) where: Base-Base interactions energy: -478.123 where: short stacking energy: -183.519 Base-Backbone interact. energy: -0.001 local terms energy: -164.075425 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.862 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -629.817242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.817242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.941658 (E_RNA) where: Base-Base interactions energy: -474.556 where: short stacking energy: -183.042 Base-Backbone interact. energy: -0.004 local terms energy: -155.381481 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -627.311177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.311177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.701382 (E_RNA) where: Base-Base interactions energy: -462.974 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.002 local terms energy: -164.725324 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -568.850901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265152 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -155.757 Base-Backbone interact. energy: 1.304 local terms energy: -148.484474 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -607.988183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.988183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.248880 (E_RNA) where: Base-Base interactions energy: -456.845 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.002 local terms energy: -151.402414 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -570.471495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927340 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.121 local terms energy: -136.735751 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -41.473 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -540.109815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.109815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.736168 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.095 local terms energy: -141.743638 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -517.410977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.410977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.947787 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.164 local terms energy: -131.607209 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -533.000456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.000456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.167763 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -153.802 Base-Backbone interact. energy: 0.967 local terms energy: -127.677327 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -649.742384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.742384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.004011 (E_RNA) where: Base-Base interactions energy: -484.047 where: short stacking energy: -188.962 Base-Backbone interact. energy: -0.004 local terms energy: -166.664669 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -635.291428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.291428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.436111 (E_RNA) where: Base-Base interactions energy: -476.854 where: short stacking energy: -181.419 Base-Backbone interact. energy: -0.042 local terms energy: -158.540921 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -630.054250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.054250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.447703 (E_RNA) where: Base-Base interactions energy: -477.084 where: short stacking energy: -182.462 Base-Backbone interact. energy: -0.000 local terms energy: -153.363184 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -619.239382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.239382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.654291 (E_RNA) where: Base-Base interactions energy: -460.814 where: short stacking energy: -177.731 Base-Backbone interact. energy: -0.692 local terms energy: -158.148894 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -565.592126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.592126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983756 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.034 local terms energy: -142.640680 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -609.202383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.202383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.403653 (E_RNA) where: Base-Base interactions energy: -467.002 where: short stacking energy: -181.041 Base-Backbone interact. energy: -0.003 local terms energy: -142.398257 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.660 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -576.065589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.264929 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.199 local terms energy: -143.394332 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -541.583159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.583159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059697 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -152.634 Base-Backbone interact. energy: 1.808 local terms energy: -137.200264 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -521.022641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.022641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022371 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -144.910 Base-Backbone interact. energy: 0.093 local terms energy: -120.334367 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 5.000 (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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -546.613415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.613415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.201217 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.223 local terms energy: -128.491034 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.881 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: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -646.219504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.219504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.273130 (E_RNA) where: Base-Base interactions energy: -485.663 where: short stacking energy: -188.335 Base-Backbone interact. energy: -0.000 local terms energy: -160.748586 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -637.592133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.592133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.726152 (E_RNA) where: Base-Base interactions energy: -479.100 where: short stacking energy: -187.336 Base-Backbone interact. energy: -0.002 local terms energy: -158.623854 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -47.986 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -622.523436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.523436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.722092 (E_RNA) where: Base-Base interactions energy: -468.473 where: short stacking energy: -180.350 Base-Backbone interact. energy: -0.000 local terms energy: -154.248800 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -621.039203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.039203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.343162 (E_RNA) where: Base-Base interactions energy: -470.974 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.083 local terms energy: -150.286279 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.436 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -611.132209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.132209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.420356 (E_RNA) where: Base-Base interactions energy: -463.306 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.034 local terms energy: -148.080078 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.492 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -563.830107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.976771 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -161.512 Base-Backbone interact. energy: 1.868 local terms energy: -130.521837 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -536.689706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.689706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.662328 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -152.755 Base-Backbone interact. energy: 3.829 local terms energy: -135.002037 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -559.452975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.452975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098124 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -163.340 Base-Backbone interact. energy: 0.815 local terms energy: -120.819618 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -40.143 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -532.349215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.349215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.880712 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -150.377 Base-Backbone interact. energy: 1.675 local terms energy: -135.056124 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -517.782085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.782085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.081031 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -146.480 Base-Backbone interact. energy: 0.018 local terms energy: -124.161499 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.416 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -632.609884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.609884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.797988 (E_RNA) where: Base-Base interactions energy: -465.689 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.001 local terms energy: -167.108421 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -630.953127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.953127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.981241 (E_RNA) where: Base-Base interactions energy: -472.224 where: short stacking energy: -184.110 Base-Backbone interact. energy: -0.164 local terms energy: -158.593792 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.831 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -625.482262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.482262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.655269 (E_RNA) where: Base-Base interactions energy: -475.245 where: short stacking energy: -184.788 Base-Backbone interact. energy: -0.293 local terms energy: -150.116769 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.620 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -626.576009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.576009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.861123 (E_RNA) where: Base-Base interactions energy: -470.723 where: short stacking energy: -184.406 Base-Backbone interact. energy: -0.041 local terms energy: -156.096376 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -611.807977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.807977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.041583 (E_RNA) where: Base-Base interactions energy: -471.113 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.157 local terms energy: -140.771447 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -542.638488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.638488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.495075 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -159.660 Base-Backbone interact. energy: 2.444 local terms energy: -137.264606 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -554.854328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.854328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173745 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -150.022 Base-Backbone interact. energy: 0.728 local terms energy: -136.027310 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -36.509 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: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -560.301885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.633308 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -158.732 Base-Backbone interact. energy: 0.711 local terms energy: -134.522082 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -539.565197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.565197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.854173 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -152.515 Base-Backbone interact. energy: 1.135 local terms energy: -135.169005 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -38.734 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -522.824262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.824262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.579497 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -144.064 Base-Backbone interact. energy: 0.376 local terms energy: -140.773272 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -642.390494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.390494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.546096 (E_RNA) where: Base-Base interactions energy: -475.089 where: short stacking energy: -186.793 Base-Backbone interact. energy: -0.042 local terms energy: -167.414260 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.282 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -633.370866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.370866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.630123 (E_RNA) where: Base-Base interactions energy: -475.213 where: short stacking energy: -183.841 Base-Backbone interact. energy: -0.002 local terms energy: -158.415146 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -623.880048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.880048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.972573 (E_RNA) where: Base-Base interactions energy: -467.419 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.157 local terms energy: -156.397333 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -49.889 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: 112 Temperature: 1.050000 Total energy: -622.424841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.424841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.715711 (E_RNA) where: Base-Base interactions energy: -469.254 where: short stacking energy: -180.809 Base-Backbone interact. energy: -0.001 local terms energy: -153.460877 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -615.820048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.820048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.976831 (E_RNA) where: Base-Base interactions energy: -463.763 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.051 local terms energy: -152.163048 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -48.275 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -546.815440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.815440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.299293 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.054 local terms energy: -136.152378 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -568.356617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.356617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914744 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -169.292 Base-Backbone interact. energy: 3.157 local terms energy: -138.163274 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -41.688 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -540.566756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.657436 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -159.153 Base-Backbone interact. energy: 0.310 local terms energy: -131.524418 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -531.591316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.591316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.531151 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.782 local terms energy: -134.074778 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -556.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.849264 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -157.029 Base-Backbone interact. energy: 0.402 local terms energy: -134.673885 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -39.945 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: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -644.110374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.110374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.248226 (E_RNA) where: Base-Base interactions energy: -477.969 where: short stacking energy: -180.378 Base-Backbone interact. energy: -0.000 local terms energy: -166.278319 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -629.156486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.156486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.201317 (E_RNA) where: Base-Base interactions energy: -475.131 where: short stacking energy: -184.682 Base-Backbone interact. energy: -0.003 local terms energy: -154.067418 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.268 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -613.118780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.118780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524023 (E_RNA) where: Base-Base interactions energy: -461.632 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.004 local terms energy: -151.887682 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -47.369 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: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -617.934004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.934004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.091015 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -183.245 Base-Backbone interact. energy: -0.239 local terms energy: -146.256120 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -615.833107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.154120 (E_RNA) where: Base-Base interactions energy: -459.842 where: short stacking energy: -176.981 Base-Backbone interact. energy: -0.014 local terms energy: -156.297702 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.259 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: 113 Temperature: 1.150000 Total energy: -586.179259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.179259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292962 (E_RNA) where: Base-Base interactions energy: -451.463 where: short stacking energy: -166.281 Base-Backbone interact. energy: 2.614 local terms energy: -138.443247 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -40.558 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -534.267223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.145142 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.018 local terms energy: -138.669809 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -533.891006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.891006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.377748 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -153.822 Base-Backbone interact. energy: -1.641 local terms energy: -128.406542 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -519.585241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293419 (E_RNA) where: Base-Base interactions energy: -392.643 where: short stacking energy: -144.408 Base-Backbone interact. energy: 2.388 local terms energy: -134.106482 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 3.708 (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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -545.178993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.178993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245409 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -159.288 Base-Backbone interact. energy: 0.879 local terms energy: -128.965440 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -41.156 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: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -640.816233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.816233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.229362 (E_RNA) where: Base-Base interactions energy: -481.166 where: short stacking energy: -189.723 Base-Backbone interact. energy: -0.001 local terms energy: -160.062681 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -637.927017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.927017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.280080 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -182.659 Base-Backbone interact. energy: 0.250 local terms energy: -162.211565 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -641.839585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.839585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.950635 (E_RNA) where: Base-Base interactions energy: -476.234 where: short stacking energy: -185.764 Base-Backbone interact. energy: -0.007 local terms energy: -165.710312 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.363 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -606.913987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343637 (E_RNA) where: Base-Base interactions energy: -456.322 where: short stacking energy: -177.823 Base-Backbone interact. energy: -0.579 local terms energy: -150.529891 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -607.430654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.430654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.627984 (E_RNA) where: Base-Base interactions energy: -460.547 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.290 local terms energy: -146.790941 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -568.338956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.338956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885279 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.803 local terms energy: -126.979836 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -40.228 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -545.124144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.130484 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -159.674 Base-Backbone interact. energy: 0.604 local terms energy: -134.015463 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -42.088 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -512.957290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.957290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.215420 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -152.963 Base-Backbone interact. energy: 1.277 local terms energy: -121.135878 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 2.258 (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: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -548.396378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877747 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -156.915 Base-Backbone interact. energy: 0.183 local terms energy: -128.330049 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -516.668214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.668214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.389898 (E_RNA) where: Base-Base interactions energy: -389.473 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.432 local terms energy: -134.557466 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -647.206678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.206678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.363550 (E_RNA) where: Base-Base interactions energy: -478.973 where: short stacking energy: -185.458 Base-Backbone interact. energy: -0.041 local terms energy: -168.349761 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -643.940629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.940629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.011646 (E_RNA) where: Base-Base interactions energy: -483.991 where: short stacking energy: -185.800 Base-Backbone interact. energy: -0.000 local terms energy: -160.020304 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -627.019597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.019597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.315297 (E_RNA) where: Base-Base interactions energy: -470.708 where: short stacking energy: -183.337 Base-Backbone interact. energy: -0.000 local terms energy: -156.606642 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -51.870 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: 115 Temperature: 1.050000 Total energy: -611.451696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.451696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713392 (E_RNA) where: Base-Base interactions energy: -455.340 where: short stacking energy: -174.932 Base-Backbone interact. energy: -0.013 local terms energy: -156.360275 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -594.646518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.646518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.414243 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.001 local terms energy: -151.298584 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -46.670 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -570.794731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366743 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.874 local terms energy: -128.906741 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -553.441779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.441779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522645 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.432 local terms energy: -136.603982 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -39.631 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -551.027504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.027504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.404839 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.130 local terms energy: -130.976648 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -39.819 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: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -518.594648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.594648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.948038 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.694 local terms energy: -135.971227 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -523.105514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.943666 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -153.616 Base-Backbone interact. energy: 0.795 local terms energy: -130.098943 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -638.512570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.512570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.690486 (E_RNA) where: Base-Base interactions energy: -478.343 where: short stacking energy: -184.676 Base-Backbone interact. energy: -0.002 local terms energy: -160.345618 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.653 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: 116 Temperature: 0.950000 Total energy: -630.921210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.921210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.165899 (E_RNA) where: Base-Base interactions energy: -465.908 where: short stacking energy: -178.387 Base-Backbone interact. energy: -0.312 local terms energy: -164.945038 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -623.365496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.365496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.409571 (E_RNA) where: Base-Base interactions energy: -463.940 where: short stacking energy: -177.282 Base-Backbone interact. energy: -0.002 local terms energy: -159.467712 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.531 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -623.770452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.770452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.241551 (E_RNA) where: Base-Base interactions energy: -460.187 where: short stacking energy: -179.083 Base-Backbone interact. energy: -0.001 local terms energy: -164.053226 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -592.329504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.329504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769200 (E_RNA) where: Base-Base interactions energy: -456.513 where: short stacking energy: -173.766 Base-Backbone interact. energy: 2.097 local terms energy: -138.353538 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -41.745 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -598.434513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.634095 (E_RNA) where: Base-Base interactions energy: -453.811 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.004 local terms energy: -144.819545 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -46.543 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -564.267620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.591911 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -159.145 Base-Backbone interact. energy: 1.692 local terms energy: -132.814541 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -37.948 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: 116 Temperature: 1.250000 Total energy: -552.054009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.054009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249888 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -150.321 Base-Backbone interact. energy: 0.626 local terms energy: -147.418924 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. 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: -538.950345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.857426 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.480 local terms energy: -134.359814 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -526.242375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.242375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.410912 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -158.443 Base-Backbone interact. energy: 0.560 local terms energy: -133.464118 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -648.887463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.887463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.122904 (E_RNA) where: Base-Base interactions energy: -473.368 where: short stacking energy: -179.249 Base-Backbone interact. energy: -0.321 local terms energy: -175.433951 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -52.458 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: 117 Temperature: 0.950000 Total energy: -632.105756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.105756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.338678 (E_RNA) where: Base-Base interactions energy: -469.112 where: short stacking energy: -175.984 Base-Backbone interact. energy: 0.406 local terms energy: -163.632348 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.965 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: 117 Temperature: 1.000000 Total energy: -621.845285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.845285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.969028 (E_RNA) where: Base-Base interactions energy: -469.300 where: short stacking energy: -176.222 Base-Backbone interact. energy: -0.004 local terms energy: -152.665153 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -623.396466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.396466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734361 (E_RNA) where: Base-Base interactions energy: -468.555 where: short stacking energy: -180.187 Base-Backbone interact. energy: -0.000 local terms energy: -155.179013 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -580.399300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.399300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670305 (E_RNA) where: Base-Base interactions energy: -451.619 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.603 local terms energy: -128.448678 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -595.247432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251050 (E_RNA) where: Base-Base interactions energy: -446.471 where: short stacking energy: -176.503 Base-Backbone interact. energy: -0.002 local terms energy: -149.778434 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -565.501459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839140 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -161.479 Base-Backbone interact. energy: 3.367 local terms energy: -144.565368 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -542.138448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.754719 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -148.562 Base-Backbone interact. energy: 0.197 local terms energy: -134.131498 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -527.256399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.256399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813632 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -147.733 Base-Backbone interact. energy: 0.952 local terms energy: -130.442270 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -501.248386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.248386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.884809 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -146.144 Base-Backbone interact. energy: 2.435 local terms energy: -119.775048 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -642.951294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.951294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.169477 (E_RNA) where: Base-Base interactions energy: -479.941 where: short stacking energy: -182.236 Base-Backbone interact. energy: -0.001 local terms energy: -163.227760 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -627.395592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.395592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.520442 (E_RNA) where: Base-Base interactions energy: -473.181 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.004 local terms energy: -154.335281 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.149 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: 118 Temperature: 1.000000 Total energy: -636.395699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.395699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.477891 (E_RNA) where: Base-Base interactions energy: -475.182 where: short stacking energy: -186.661 Base-Backbone interact. energy: -0.588 local terms energy: -160.707944 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -622.759358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.759358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.054490 (E_RNA) where: Base-Base interactions energy: -471.916 where: short stacking energy: -182.387 Base-Backbone interact. energy: -0.001 local terms energy: -151.137546 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -610.824068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.105572 (E_RNA) where: Base-Base interactions energy: -459.145 where: short stacking energy: -176.157 Base-Backbone interact. energy: -0.094 local terms energy: -151.866539 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -45.644 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -584.731040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.731040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019894 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.096 local terms energy: -153.377663 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -571.429540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131645 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -162.794 Base-Backbone interact. energy: 1.989 local terms energy: -141.959102 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -548.237774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523693 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.033 local terms energy: -144.385913 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -524.882523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.016262 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.073 local terms energy: -123.313751 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -527.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.080486 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.724 local terms energy: -141.590204 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -41.443 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: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -650.865701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.865701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.973763 (E_RNA) where: Base-Base interactions energy: -481.037 where: short stacking energy: -184.274 Base-Backbone interact. energy: -0.001 local terms energy: -169.935692 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -636.559451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.559451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.627740 (E_RNA) where: Base-Base interactions energy: -472.282 where: short stacking energy: -180.444 Base-Backbone interact. energy: -0.001 local terms energy: -164.344467 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -624.714445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.714445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.915924 (E_RNA) where: Base-Base interactions energy: -468.195 where: short stacking energy: -184.324 Base-Backbone interact. energy: -0.001 local terms energy: -156.720659 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -632.080769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.080769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.177501 (E_RNA) where: Base-Base interactions energy: -472.721 where: short stacking energy: -184.471 Base-Backbone interact. energy: -0.001 local terms energy: -159.455143 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -47.830 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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -609.543544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.543544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704087 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -181.109 Base-Backbone interact. energy: -0.004 local terms energy: -143.418878 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -45.999 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -585.708525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982164 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -172.954 Base-Backbone interact. energy: 1.741 local terms energy: -142.971212 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -550.196747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784195 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -154.050 Base-Backbone interact. energy: 0.942 local terms energy: -134.361777 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -524.139711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.139711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.055297 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -148.905 Base-Backbone interact. energy: 1.691 local terms energy: -126.647004 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 1.916 (S_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: 119 Temperature: 1.300000 Total energy: -534.309763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.309763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507457 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -154.585 Base-Backbone interact. energy: 1.076 local terms energy: -131.162309 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -39.234 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: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -538.337177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.337177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.399240 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -149.830 Base-Backbone interact. energy: 0.906 local terms energy: -137.928452 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -40.613 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -640.434074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.434074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.531343 (E_RNA) where: Base-Base interactions energy: -473.994 where: short stacking energy: -180.827 Base-Backbone interact. energy: -0.000 local terms energy: -166.537204 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -633.888721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.888721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.912112 (E_RNA) where: Base-Base interactions energy: -476.456 where: short stacking energy: -180.297 Base-Backbone interact. energy: -0.218 local terms energy: -157.238128 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.511 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -630.953184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.953184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.989065 (E_RNA) where: Base-Base interactions energy: -467.981 where: short stacking energy: -180.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.192624 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -625.401156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.401156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.776342 (E_RNA) where: Base-Base interactions energy: -468.907 where: short stacking energy: -179.445 Base-Backbone interact. energy: -0.002 local terms energy: -156.868125 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -585.838280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.838280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950977 (E_RNA) where: Base-Base interactions energy: -449.546 where: short stacking energy: -166.393 Base-Backbone interact. energy: 1.712 local terms energy: -138.117008 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -39.236 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -603.113058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585074 (E_RNA) where: Base-Base interactions energy: -457.578 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.459 local terms energy: -145.548211 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.601 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -556.833236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.833236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039725 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -160.988 Base-Backbone interact. energy: 2.489 local terms energy: -130.656947 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -534.967769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968758 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -149.848 Base-Backbone interact. energy: 2.086 local terms energy: -135.218044 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -544.207940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.207940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.364719 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.108 local terms energy: -131.498892 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. 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: -518.314962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.314962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.109780 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -146.090 Base-Backbone interact. energy: 0.364 local terms energy: -135.488787 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -642.911638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.911638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.070474 (E_RNA) where: Base-Base interactions energy: -480.478 where: short stacking energy: -184.625 Base-Backbone interact. energy: -0.000 local terms energy: -162.900053 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -636.023448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.023448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.143048 (E_RNA) where: Base-Base interactions energy: -470.683 where: short stacking energy: -182.102 Base-Backbone interact. energy: -0.123 local terms energy: -167.477479 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -631.346963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.346963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.385378 (E_RNA) where: Base-Base interactions energy: -480.570 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.212 local terms energy: -150.602954 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.069 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: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -632.027638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.027638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.583361 (E_RNA) where: Base-Base interactions energy: -476.657 where: short stacking energy: -186.432 Base-Backbone interact. energy: -0.000 local terms energy: -155.926069 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -592.017789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.017789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313557 (E_RNA) where: Base-Base interactions energy: -449.414 where: short stacking energy: -170.895 Base-Backbone interact. energy: 2.136 local terms energy: -145.035846 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -595.860169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.860169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113700 (E_RNA) where: Base-Base interactions energy: -456.245 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.128 local terms energy: -140.231004 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -561.792654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323540 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -163.967 Base-Backbone interact. energy: 2.008 local terms energy: -141.428800 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -550.761107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.761107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350253 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -155.985 Base-Backbone interact. energy: 0.399 local terms energy: -132.829518 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -527.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231395 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -149.697 Base-Backbone interact. energy: 3.337 local terms energy: -138.593409 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -39.034 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -524.381764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799243 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -154.492 Base-Backbone interact. energy: 2.511 local terms energy: -120.739246 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -642.525701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.525701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.626596 (E_RNA) where: Base-Base interactions energy: -479.762 where: short stacking energy: -185.648 Base-Backbone interact. energy: -0.003 local terms energy: -162.862016 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -636.943792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.943792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.162532 (E_RNA) where: Base-Base interactions energy: -472.876 where: short stacking energy: -180.554 Base-Backbone interact. energy: -0.041 local terms energy: -164.245283 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -632.900769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.900769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.082556 (E_RNA) where: Base-Base interactions energy: -474.850 where: short stacking energy: -186.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.230928 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -51.817 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -615.038913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.179704 (E_RNA) where: Base-Base interactions energy: -456.153 where: short stacking energy: -179.818 Base-Backbone interact. energy: -0.008 local terms energy: -159.018414 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -614.952625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.952625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.917412 (E_RNA) where: Base-Base interactions energy: -456.838 where: short stacking energy: -181.687 Base-Backbone interact. energy: -0.239 local terms energy: -158.990851 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -574.231774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060621 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -168.991 Base-Backbone interact. energy: 4.233 local terms energy: -146.511588 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -557.619172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.619172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884829 (E_RNA) where: Base-Base interactions energy: -418.675 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.303 local terms energy: -139.906576 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -554.047079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000853 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.230 local terms energy: -135.495116 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -550.791677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.791677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754439 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.653 local terms energy: -127.808290 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -36.150 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: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -517.032212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.032212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.477033 (E_RNA) where: Base-Base interactions energy: -393.268 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.888 local terms energy: -124.320886 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -651.423801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.423801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.628735 (E_RNA) where: Base-Base interactions energy: -478.014 where: short stacking energy: -184.957 Base-Backbone interact. energy: -0.005 local terms energy: -173.609950 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.336 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -629.360844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.360844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.360844 (E_RNA) where: Base-Base interactions energy: -471.182 where: short stacking energy: -181.168 Base-Backbone interact. energy: -0.001 local terms energy: -158.178433 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -624.524320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.524320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.712223 (E_RNA) where: Base-Base interactions energy: -466.483 where: short stacking energy: -182.289 Base-Backbone interact. energy: -0.006 local terms energy: -158.222632 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -47.053 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -629.392444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.392444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.486382 (E_RNA) where: Base-Base interactions energy: -473.618 where: short stacking energy: -179.987 Base-Backbone interact. energy: -0.008 local terms energy: -155.860643 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -620.126539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.126539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.457927 (E_RNA) where: Base-Base interactions energy: -451.388 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.292 local terms energy: -168.777308 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.885 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -571.905722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.905722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.757646 (E_RNA) where: Base-Base interactions energy: -428.662 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.109 local terms energy: -143.987285 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -549.934075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807450 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -158.454 Base-Backbone interact. energy: 1.574 local terms energy: -135.432494 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -562.234784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667304 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -160.477 Base-Backbone interact. energy: 1.650 local terms energy: -137.786079 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -551.761520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980030 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.053 local terms energy: -139.492185 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -513.090225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.090225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006743 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -145.097 Base-Backbone interact. energy: -0.497 local terms energy: -121.629239 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -646.675399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.675399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.829619 (E_RNA) where: Base-Base interactions energy: -481.641 where: short stacking energy: -186.169 Base-Backbone interact. energy: -0.000 local terms energy: -165.188853 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -628.103939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.103939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.296003 (E_RNA) where: Base-Base interactions energy: -477.030 where: short stacking energy: -183.119 Base-Backbone interact. energy: -0.444 local terms energy: -150.822528 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -624.830763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.830763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.926863 (E_RNA) where: Base-Base interactions energy: -469.854 where: short stacking energy: -175.966 Base-Backbone interact. energy: -0.002 local terms energy: -155.071037 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.803 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -622.485471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.485471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.632332 (E_RNA) where: Base-Base interactions energy: -463.279 where: short stacking energy: -175.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.351508 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -620.462608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.462608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.502842 (E_RNA) where: Base-Base interactions energy: -466.204 where: short stacking energy: -181.302 Base-Backbone interact. energy: -0.128 local terms energy: -154.170776 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -578.202332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.202332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663175 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -159.790 Base-Backbone interact. energy: 0.508 local terms energy: -152.012407 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -40.905 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -549.748681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.120115 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.046 local terms energy: -140.274616 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -556.281825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.281825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.915407 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -162.919 Base-Backbone interact. energy: 1.267 local terms energy: -133.800458 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -40.848 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -544.611398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.611398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.595149 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -157.455 Base-Backbone interact. energy: 2.720 local terms energy: -136.217416 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -40.170 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -519.642737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.642737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.775605 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -145.243 Base-Backbone interact. energy: 0.144 local terms energy: -121.580409 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -650.296130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.296130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.504761 (E_RNA) where: Base-Base interactions energy: -483.601 where: short stacking energy: -189.139 Base-Backbone interact. energy: -0.001 local terms energy: -166.903492 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -51.111 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -635.417909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.417909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.725332 (E_RNA) where: Base-Base interactions energy: -475.013 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.000 local terms energy: -160.712098 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -631.733846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.929471 (E_RNA) where: Base-Base interactions energy: -464.824 where: short stacking energy: -176.721 Base-Backbone interact. energy: -0.004 local terms energy: -167.101875 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -623.620998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.620998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.843989 (E_RNA) where: Base-Base interactions energy: -463.942 where: short stacking energy: -180.851 Base-Backbone interact. energy: -0.001 local terms energy: -159.901076 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -619.188245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.188245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.263260 (E_RNA) where: Base-Base interactions energy: -462.068 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.000 local terms energy: -157.195047 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.321 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -578.571297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015846 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.368 local terms energy: -143.148764 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -40.005 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -552.659506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.659506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141367 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -154.382 Base-Backbone interact. energy: 0.734 local terms energy: -132.869151 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -40.438 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -551.749307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.749307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.246652 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.028 local terms energy: -136.567558 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -37.357 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: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -546.427183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846539 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -155.996 Base-Backbone interact. energy: -1.896 local terms energy: -129.510104 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -507.115720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.115720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.801923 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -143.367 Base-Backbone interact. energy: 0.723 local terms energy: -116.419885 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -649.816479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.816479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.925021 (E_RNA) where: Base-Base interactions energy: -473.308 where: short stacking energy: -181.294 Base-Backbone interact. energy: -0.488 local terms energy: -176.129810 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.402 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: 126 Temperature: 0.950000 Total energy: -632.370543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.370543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.441937 (E_RNA) where: Base-Base interactions energy: -466.753 where: short stacking energy: -177.326 Base-Backbone interact. energy: -0.000 local terms energy: -165.688893 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -623.962622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.962622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.244621 (E_RNA) where: Base-Base interactions energy: -465.784 where: short stacking energy: -175.258 Base-Backbone interact. energy: -0.079 local terms energy: -158.382032 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -618.110549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.110549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.237612 (E_RNA) where: Base-Base interactions energy: -461.133 where: short stacking energy: -175.797 Base-Backbone interact. energy: -0.000 local terms energy: -157.103944 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -621.260979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.530347 (E_RNA) where: Base-Base interactions energy: -469.170 where: short stacking energy: -185.121 Base-Backbone interact. energy: -0.079 local terms energy: -152.280829 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -578.971185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.971185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700721 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -166.213 Base-Backbone interact. energy: 2.944 local terms energy: -148.381116 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -42.060 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -550.968816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.968816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768189 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.002 local terms energy: -129.354783 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.351 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -561.788274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.788274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.166107 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.045 local terms energy: -143.594892 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -540.436409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.436409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.720472 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.675 local terms energy: -126.054837 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -518.289821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.289821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.443634 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -149.109 Base-Backbone interact. energy: -1.030 local terms energy: -123.596113 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -639.416357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.416357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.829957 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -183.871 Base-Backbone interact. energy: -0.011 local terms energy: -167.813135 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -641.954723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.954723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.294388 (E_RNA) where: Base-Base interactions energy: -472.604 where: short stacking energy: -183.028 Base-Backbone interact. energy: -0.001 local terms energy: -169.688818 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -631.422462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.422462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.639565 (E_RNA) where: Base-Base interactions energy: -477.130 where: short stacking energy: -183.617 Base-Backbone interact. energy: -0.042 local terms energy: -154.467959 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.300 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: 127 Temperature: 1.050000 Total energy: -620.841590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.841590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.949299 (E_RNA) where: Base-Base interactions energy: -465.352 where: short stacking energy: -179.894 Base-Backbone interact. energy: -0.584 local terms energy: -155.013273 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -608.873505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.873505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.419503 (E_RNA) where: Base-Base interactions energy: -450.091 where: short stacking energy: -177.127 Base-Backbone interact. energy: -0.002 local terms energy: -159.326402 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -575.935164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167915 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -158.338 Base-Backbone interact. energy: 3.428 local terms energy: -147.822657 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -538.592618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092811 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -155.929 Base-Backbone interact. energy: 0.346 local terms energy: -133.052552 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -43.945 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: 127 Temperature: 1.250000 Total energy: -543.081074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419097 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.230 local terms energy: -118.546623 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -559.581516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.581516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081666 (E_RNA) where: Base-Base interactions energy: -442.865 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.423 local terms energy: -116.792945 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -38.293 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -508.442376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.442376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437304 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -149.002 Base-Backbone interact. energy: 5.166 local terms energy: -120.911613 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -645.021673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.021673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.197000 (E_RNA) where: Base-Base interactions energy: -481.428 where: short stacking energy: -185.181 Base-Backbone interact. energy: -0.001 local terms energy: -163.767832 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.256 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -640.020179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.020179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.568993 (E_RNA) where: Base-Base interactions energy: -465.063 where: short stacking energy: -181.011 Base-Backbone interact. energy: -0.000 local terms energy: -176.042178 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -632.971761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.971761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.356626 (E_RNA) where: Base-Base interactions energy: -473.319 where: short stacking energy: -182.077 Base-Backbone interact. energy: -0.608 local terms energy: -159.429855 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -612.754345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.922379 (E_RNA) where: Base-Base interactions energy: -460.407 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.003 local terms energy: -152.512705 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -48.220 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -606.531025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.531025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669588 (E_RNA) where: Base-Base interactions energy: -454.620 where: short stacking energy: -181.573 Base-Backbone interact. energy: -0.218 local terms energy: -151.831601 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -577.402050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757819 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -165.597 Base-Backbone interact. energy: 2.850 local terms energy: -143.221465 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -551.701552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.308346 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -161.132 Base-Backbone interact. energy: 0.271 local terms energy: -129.671210 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -538.477633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.477633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462002 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -143.044 Base-Backbone interact. energy: 0.036 local terms energy: -144.549316 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -35.210 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -558.885885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.518815 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -157.090 Base-Backbone interact. energy: 2.152 local terms energy: -139.137642 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -42.946 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: 128 Temperature: 1.350000 Total energy: -526.044765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.044765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.972632 (E_RNA) where: Base-Base interactions energy: -392.488 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.913 local terms energy: -134.265842 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -636.235383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.235383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.401487 (E_RNA) where: Base-Base interactions energy: -471.711 where: short stacking energy: -180.829 Base-Backbone interact. energy: -0.056 local terms energy: -164.634177 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -643.864670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.864670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.083056 (E_RNA) where: Base-Base interactions energy: -475.915 where: short stacking energy: -184.626 Base-Backbone interact. energy: -0.000 local terms energy: -169.689041 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -630.894283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.894283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.496829 (E_RNA) where: Base-Base interactions energy: -466.670 where: short stacking energy: -183.985 Base-Backbone interact. energy: -0.289 local terms energy: -164.537539 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.689 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: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -614.006501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.006501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.494840 (E_RNA) where: Base-Base interactions energy: -456.538 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.732 local terms energy: -157.224798 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -613.214250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.214250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.344954 (E_RNA) where: Base-Base interactions energy: -456.864 where: short stacking energy: -175.959 Base-Backbone interact. energy: -0.018 local terms energy: -156.463172 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -580.731363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091072 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -167.812 Base-Backbone interact. energy: 1.973 local terms energy: -140.953272 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -560.406986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225396 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -159.504 Base-Backbone interact. energy: -1.023 local terms energy: -133.554060 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 1.818 (S_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: 129 Temperature: 1.250000 Total energy: -564.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411113 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -162.653 Base-Backbone interact. energy: 0.852 local terms energy: -141.213649 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -515.595835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.595835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.671939 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.018 local terms energy: -130.530628 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -510.053178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.053178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.532741 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.268 local terms energy: -117.651801 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -641.274481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.274481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.428484 (E_RNA) where: Base-Base interactions energy: -474.187 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.000 local terms energy: -167.241406 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -638.601195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.601195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.769681 (E_RNA) where: Base-Base interactions energy: -465.621 where: short stacking energy: -181.733 Base-Backbone interact. energy: -0.001 local terms energy: -173.148267 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.063 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -631.501517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.501517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.790925 (E_RNA) where: Base-Base interactions energy: -475.928 where: short stacking energy: -182.743 Base-Backbone interact. energy: -0.197 local terms energy: -155.665913 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -47.819 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -626.436590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.436590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.623245 (E_RNA) where: Base-Base interactions energy: -463.094 where: short stacking energy: -175.523 Base-Backbone interact. energy: -0.576 local terms energy: -162.953122 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -615.897665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.897665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162850 (E_RNA) where: Base-Base interactions energy: -449.391 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.408 local terms energy: -166.363525 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -581.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748192 (E_RNA) where: Base-Base interactions energy: -449.016 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.983 local terms energy: -131.749437 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -565.606905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148027 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.016 local terms energy: -130.700333 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -40.781 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -548.075305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.075305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.746837 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -149.806 Base-Backbone interact. energy: -1.612 local terms energy: -138.039111 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -516.179552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.179552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694719 (E_RNA) where: Base-Base interactions energy: -391.284 where: short stacking energy: -144.360 Base-Backbone interact. energy: 0.834 local terms energy: -134.291626 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -521.271992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.619012 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.049 local terms energy: -143.501440 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -640.313192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.313192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.354050 (E_RNA) where: Base-Base interactions energy: -472.132 where: short stacking energy: -186.367 Base-Backbone interact. energy: -0.026 local terms energy: -168.196902 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.192 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -633.603127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.603127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.797537 (E_RNA) where: Base-Base interactions energy: -473.121 where: short stacking energy: -182.942 Base-Backbone interact. energy: -0.000 local terms energy: -160.676051 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -631.942781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.942781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.190832 (E_RNA) where: Base-Base interactions energy: -467.061 where: short stacking energy: -177.254 Base-Backbone interact. energy: -0.583 local terms energy: -164.546278 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -615.702032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.702032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.868740 (E_RNA) where: Base-Base interactions energy: -462.431 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.001 local terms energy: -153.436481 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -608.605098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.605098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.956780 (E_RNA) where: Base-Base interactions energy: -456.564 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.001 local terms energy: -152.391672 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -580.052803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.052803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647108 (E_RNA) where: Base-Base interactions energy: -444.019 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.067 local terms energy: -136.560270 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -563.403629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048698 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -163.808 Base-Backbone interact. energy: 0.036 local terms energy: -132.272742 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -40.016 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -542.621754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401160 (E_RNA) where: Base-Base interactions energy: -404.274 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.151 local terms energy: -138.976230 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -515.501205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.501205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970370 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -143.769 Base-Backbone interact. energy: 1.558 local terms energy: -120.830739 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -524.130128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.130128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719003 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.106 local terms energy: -144.490060 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -643.861331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.861331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.332989 (E_RNA) where: Base-Base interactions energy: -468.819 where: short stacking energy: -181.081 Base-Backbone interact. energy: -0.257 local terms energy: -175.257345 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -641.145307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.145307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.149478 (E_RNA) where: Base-Base interactions energy: -475.975 where: short stacking energy: -187.259 Base-Backbone interact. energy: -0.002 local terms energy: -165.171733 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -632.674341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.674341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.793812 (E_RNA) where: Base-Base interactions energy: -473.066 where: short stacking energy: -183.100 Base-Backbone interact. energy: -0.000 local terms energy: -159.727445 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -618.114466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.114466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.208844 (E_RNA) where: Base-Base interactions energy: -460.147 where: short stacking energy: -183.439 Base-Backbone interact. energy: -0.885 local terms energy: -157.176652 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -580.003182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270960 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.146 local terms energy: -140.104052 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -613.272516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.272516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.531825 (E_RNA) where: Base-Base interactions energy: -457.376 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.855 local terms energy: -155.495569 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -547.850235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284694 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -162.287 Base-Backbone interact. energy: 1.093 local terms energy: -136.141065 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -569.957581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544445 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.088 local terms energy: -145.443505 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -520.830596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.830596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.512053 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -150.355 Base-Backbone interact. energy: -0.008 local terms energy: -126.775114 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -494.629084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.629084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.779158 (E_RNA) where: Base-Base interactions energy: -379.723 where: short stacking energy: -136.958 Base-Backbone interact. energy: 2.326 local terms energy: -118.381372 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 1.150 (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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -651.706224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.706224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.911075 (E_RNA) where: Base-Base interactions energy: -477.386 where: short stacking energy: -181.182 Base-Backbone interact. energy: -0.000 local terms energy: -174.524809 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.692 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -651.219663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.219663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.269740 (E_RNA) where: Base-Base interactions energy: -473.089 where: short stacking energy: -180.205 Base-Backbone interact. energy: -0.000 local terms energy: -178.180591 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -630.160629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.160629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.746495 (E_RNA) where: Base-Base interactions energy: -466.554 where: short stacking energy: -181.042 Base-Backbone interact. energy: -0.632 local terms energy: -163.561184 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -622.297453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.297453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.495597 (E_RNA) where: Base-Base interactions energy: -472.751 where: short stacking energy: -183.545 Base-Backbone interact. energy: -0.124 local terms energy: -149.620737 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -586.353541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645094 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -166.089 Base-Backbone interact. energy: 3.323 local terms energy: -150.076369 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -39.001 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -561.762884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.762884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.209587 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -162.393 Base-Backbone interact. energy: 0.284 local terms energy: -134.756789 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -600.092775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358048 (E_RNA) where: Base-Base interactions energy: -459.575 where: short stacking energy: -179.880 Base-Backbone interact. energy: -0.002 local terms energy: -142.711652 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -562.303097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963365 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -158.852 Base-Backbone interact. energy: 0.647 local terms energy: -131.441695 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -528.693622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.693622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.684034 (E_RNA) where: Base-Base interactions energy: -399.482 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.024 local terms energy: -131.177977 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -501.989461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.904163 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -139.044 Base-Backbone interact. energy: 6.144 local terms energy: -122.075956 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -649.994876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.994876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.603168 (E_RNA) where: Base-Base interactions energy: -482.709 where: short stacking energy: -189.061 Base-Backbone interact. energy: -0.041 local terms energy: -167.853117 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -633.641443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.852559 (E_RNA) where: Base-Base interactions energy: -474.211 where: short stacking energy: -183.056 Base-Backbone interact. energy: -0.001 local terms energy: -159.641353 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.715 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -628.389055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.389055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.561184 (E_RNA) where: Base-Base interactions energy: -463.892 where: short stacking energy: -178.971 Base-Backbone interact. energy: -0.005 local terms energy: -164.664729 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.058 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -616.988152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.988152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.241787 (E_RNA) where: Base-Base interactions energy: -462.419 where: short stacking energy: -177.930 Base-Backbone interact. energy: -0.001 local terms energy: -154.821533 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -565.651147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.651147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.813368 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -151.154 Base-Backbone interact. energy: 0.448 local terms energy: -147.196732 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -39.101 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -579.347802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.347802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967140 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.024 local terms energy: -137.254044 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -41.669 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: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -608.527086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.527086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.678030 (E_RNA) where: Base-Base interactions energy: -454.733 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.626 local terms energy: -153.318766 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -563.789075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.789075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999251 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.017 local terms energy: -129.242400 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.336 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -513.599519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.599519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.374845 (E_RNA) where: Base-Base interactions energy: -382.097 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.122 local terms energy: -134.156258 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -518.412397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.412397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.383024 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -146.855 Base-Backbone interact. energy: 1.030 local terms energy: -120.627389 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -35.734 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: 135 Temperature: 0.900000 Total energy: -642.535579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.535579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.069882 (E_RNA) where: Base-Base interactions energy: -480.092 where: short stacking energy: -189.757 Base-Backbone interact. energy: -0.006 local terms energy: -162.972358 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.793 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -634.161581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.161581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.829158 (E_RNA) where: Base-Base interactions energy: -472.926 where: short stacking energy: -186.768 Base-Backbone interact. energy: -0.407 local terms energy: -161.495659 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -633.626813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.626813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.707975 (E_RNA) where: Base-Base interactions energy: -470.778 where: short stacking energy: -182.654 Base-Backbone interact. energy: -0.001 local terms energy: -164.784726 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -632.035206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.035206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.414160 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -181.595 Base-Backbone interact. energy: -0.000 local terms energy: -158.950613 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.421 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -570.845093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007260 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -156.132 Base-Backbone interact. energy: 0.382 local terms energy: -144.230910 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -600.159246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.159246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401292 (E_RNA) where: Base-Base interactions energy: -456.268 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.004 local terms energy: -145.397096 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -567.343928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.208989 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.062 local terms energy: -137.510789 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -563.942530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319863 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.104 local terms energy: -131.845861 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -42.385 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -514.698082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.698082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.294172 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.213 local terms energy: -136.225092 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -535.321896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.321896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302054 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -153.466 Base-Backbone interact. energy: 0.991 local terms energy: -132.612667 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -639.398844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.398844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.695842 (E_RNA) where: Base-Base interactions energy: -471.544 where: short stacking energy: -187.357 Base-Backbone interact. energy: -0.000 local terms energy: -168.151767 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.750 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -631.074770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.074770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.144626 (E_RNA) where: Base-Base interactions energy: -473.878 where: short stacking energy: -184.826 Base-Backbone interact. energy: -0.007 local terms energy: -157.259679 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -48.263 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: 136 Temperature: 1.000000 Total energy: -631.801947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.801947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.854220 (E_RNA) where: Base-Base interactions energy: -474.614 where: short stacking energy: -181.726 Base-Backbone interact. energy: -0.239 local terms energy: -157.001118 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -632.647298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.647298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.175106 (E_RNA) where: Base-Base interactions energy: -472.506 where: short stacking energy: -180.481 Base-Backbone interact. energy: -0.002 local terms energy: -160.667516 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -48.032 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -624.011118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.011118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.199453 (E_RNA) where: Base-Base interactions energy: -470.924 where: short stacking energy: -186.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.274268 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -569.278396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878650 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.415 local terms energy: -136.194224 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.654 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: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -571.026405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280836 (E_RNA) where: Base-Base interactions energy: -448.556 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.007 local terms energy: -122.717766 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -561.078394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.078394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306362 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -160.125 Base-Backbone interact. energy: 2.484 local terms energy: -135.139626 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -517.520841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.520841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.140024 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -138.365 Base-Backbone interact. energy: 2.723 local terms energy: -119.874832 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -36.359 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: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -499.578452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.578452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.220658 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.067 local terms energy: -116.078905 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -645.510921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.510921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.756066 (E_RNA) where: Base-Base interactions energy: -481.070 where: short stacking energy: -183.863 Base-Backbone interact. energy: -0.001 local terms energy: -164.684842 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -638.959136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.959136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.001412 (E_RNA) where: Base-Base interactions energy: -478.700 where: short stacking energy: -180.701 Base-Backbone interact. energy: -0.041 local terms energy: -160.261000 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.638 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -640.698795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.698795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.778733 (E_RNA) where: Base-Base interactions energy: -483.966 where: short stacking energy: -187.405 Base-Backbone interact. energy: -0.000 local terms energy: -156.812127 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.555 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -632.597725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.597725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.744318 (E_RNA) where: Base-Base interactions energy: -469.683 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.001 local terms energy: -163.209187 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -610.280970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.931665 (E_RNA) where: Base-Base interactions energy: -458.726 where: short stacking energy: -180.270 Base-Backbone interact. energy: -0.001 local terms energy: -152.204038 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -567.099866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828107 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -157.223 Base-Backbone interact. energy: 0.259 local terms energy: -145.220771 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -579.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003536 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -131.741297 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -42.976 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: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -572.438925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768473 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -162.321 Base-Backbone interact. energy: 0.390 local terms energy: -137.497662 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -538.320982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328376 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.310 local terms energy: -135.523266 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -510.212706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.212706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507177 (E_RNA) where: Base-Base interactions energy: -400.406 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.618 local terms energy: -115.482772 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -635.754096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.754096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.110295 (E_RNA) where: Base-Base interactions energy: -478.991 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.282 local terms energy: -156.837136 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -641.278662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.278662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.513218 (E_RNA) where: Base-Base interactions energy: -471.127 where: short stacking energy: -179.242 Base-Backbone interact. energy: -0.528 local terms energy: -169.858489 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -623.213087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.213087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.426131 (E_RNA) where: Base-Base interactions energy: -464.923 where: short stacking energy: -181.362 Base-Backbone interact. energy: -0.001 local terms energy: -158.501625 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -623.352488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.352488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.605209 (E_RNA) where: Base-Base interactions energy: -467.146 where: short stacking energy: -176.947 Base-Backbone interact. energy: -0.001 local terms energy: -156.458547 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -619.386587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.386587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.701023 (E_RNA) where: Base-Base interactions energy: -463.307 where: short stacking energy: -181.430 Base-Backbone interact. energy: -0.287 local terms energy: -156.106951 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -571.307077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704823 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -158.564 Base-Backbone interact. energy: -1.202 local terms energy: -136.859081 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -578.306948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755938 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.140 local terms energy: -141.633122 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -598.380254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.871344 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.001 local terms energy: -151.516640 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -48.459 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: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -519.233362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.233362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.808493 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.840 local terms energy: -114.633569 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -531.493961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.493961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633560 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.001 local terms energy: -135.029440 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 2.140 (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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -637.944579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.944579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.363204 (E_RNA) where: Base-Base interactions energy: -474.794 where: short stacking energy: -182.122 Base-Backbone interact. energy: -0.002 local terms energy: -163.567008 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -623.584232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.584232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.841159 (E_RNA) where: Base-Base interactions energy: -469.429 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.007 local terms energy: -154.405146 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -50.946 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -639.219787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.219787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.420717 (E_RNA) where: Base-Base interactions energy: -475.247 where: short stacking energy: -181.565 Base-Backbone interact. energy: -0.000 local terms energy: -164.173238 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -624.553002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.553002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.619016 (E_RNA) where: Base-Base interactions energy: -460.654 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.000 local terms energy: -165.601134 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -619.669115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.669115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.921800 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -177.408 Base-Backbone interact. energy: -0.043 local terms energy: -151.670510 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.278 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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -564.326862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.326862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088335 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -157.309 Base-Backbone interact. energy: 2.217 local terms energy: -145.216483 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -36.591 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: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -572.086821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385287 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -161.595 Base-Backbone interact. energy: 1.582 local terms energy: -136.742323 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -40.048 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -596.917195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300261 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.285 local terms energy: -156.506564 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -526.526089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.256497 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -147.237 Base-Backbone interact. energy: -2.103 local terms energy: -115.891142 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -572.316946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.316946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487256 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.631 local terms energy: -142.840426 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -639.537627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.537627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.693436 (E_RNA) where: Base-Base interactions energy: -476.986 where: short stacking energy: -186.413 Base-Backbone interact. energy: -0.000 local terms energy: -162.707121 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -50.935 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: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -643.525358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.525358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.603088 (E_RNA) where: Base-Base interactions energy: -485.892 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.127 local terms energy: -158.243804 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -631.281542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.281542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.369654 (E_RNA) where: Base-Base interactions energy: -476.508 where: short stacking energy: -184.465 Base-Backbone interact. energy: -0.000 local terms energy: -154.861089 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -50.630 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -630.518251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.518251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.027467 (E_RNA) where: Base-Base interactions energy: -469.637 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.043 local terms energy: -161.633916 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -621.265474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.265474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.286562 (E_RNA) where: Base-Base interactions energy: -468.153 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.003 local terms energy: -153.131387 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.234 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -566.431184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.431184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.134797 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -156.267 Base-Backbone interact. energy: -1.097 local terms energy: -138.270885 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -42.622 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -603.984621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.984621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075803 (E_RNA) where: Base-Base interactions energy: -455.575 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.122 local terms energy: -148.378626 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -48.899 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -566.709093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282164 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.340 local terms energy: -135.848715 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -41.489 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -571.110021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.392621 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.044 local terms energy: -141.105693 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -511.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.209848 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -147.866 Base-Backbone interact. energy: 1.648 local terms energy: -124.660360 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -35.581 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: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -645.510736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.510736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.671052 (E_RNA) where: Base-Base interactions energy: -482.259 where: short stacking energy: -184.150 Base-Backbone interact. energy: -0.001 local terms energy: -163.411592 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.189 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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -641.933410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.933410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.194519 (E_RNA) where: Base-Base interactions energy: -476.232 where: short stacking energy: -184.834 Base-Backbone interact. energy: -0.281 local terms energy: -166.442331 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -623.834819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.834819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.056898 (E_RNA) where: Base-Base interactions energy: -462.904 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.216 local terms energy: -160.936391 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.458 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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -623.825814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.825814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.758831 (E_RNA) where: Base-Base interactions energy: -464.380 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.122 local terms energy: -160.256779 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -51.944 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -616.728787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.728787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.859660 (E_RNA) where: Base-Base interactions energy: -456.231 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.000 local terms energy: -161.785862 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -605.268329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545830 (E_RNA) where: Base-Base interactions energy: -455.205 where: short stacking energy: -178.586 Base-Backbone interact. energy: -0.239 local terms energy: -150.102146 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -551.167808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.348505 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -155.527 Base-Backbone interact. energy: 4.149 local terms energy: -134.215621 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -580.809786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.809786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213983 (E_RNA) where: Base-Base interactions energy: -447.450 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.003 local terms energy: -133.761210 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -552.817428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.817428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.460986 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -154.301 Base-Backbone interact. energy: 0.153 local terms energy: -146.781227 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -508.081280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.200393 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.474 local terms energy: -135.147152 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -644.689166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.689166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.878458 (E_RNA) where: Base-Base interactions energy: -483.948 where: short stacking energy: -186.624 Base-Backbone interact. energy: -0.001 local terms energy: -162.477549 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -631.538874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.538874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.822257 (E_RNA) where: Base-Base interactions energy: -470.516 where: short stacking energy: -180.463 Base-Backbone interact. energy: -0.002 local terms energy: -161.304564 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.934 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -630.254561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.254561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.459600 (E_RNA) where: Base-Base interactions energy: -468.353 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.003 local terms energy: -162.103681 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -47.047 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -620.793702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.793702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.985797 (E_RNA) where: Base-Base interactions energy: -470.878 where: short stacking energy: -181.909 Base-Backbone interact. energy: -0.004 local terms energy: -150.103984 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -615.560698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.560698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.918206 (E_RNA) where: Base-Base interactions energy: -459.498 where: short stacking energy: -182.208 Base-Backbone interact. energy: -0.436 local terms energy: -155.984881 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.291 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -611.027860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.027860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482366 (E_RNA) where: Base-Base interactions energy: -454.550 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.123 local terms energy: -156.809407 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.620 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: 142 Temperature: 1.200000 Total energy: -550.866331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868935 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -159.571 Base-Backbone interact. energy: 0.148 local terms energy: -130.430526 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -39.113 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -574.704779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499827 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.236 local terms energy: -134.329653 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -48.367 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: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -556.339643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909505 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -164.895 Base-Backbone interact. energy: 2.563 local terms energy: -134.782353 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -41.167 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -512.497486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.497486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.822043 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.262 local terms energy: -130.027604 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -34.981 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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -638.428210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.428210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.556932 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -184.958 Base-Backbone interact. energy: -0.124 local terms energy: -165.630575 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -635.718374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.718374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.464936 (E_RNA) where: Base-Base interactions energy: -470.025 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.122 local terms energy: -166.318402 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -624.793527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.793527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.315733 (E_RNA) where: Base-Base interactions energy: -468.015 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.478 local terms energy: -156.822958 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.844 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: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -627.786494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.786494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.856012 (E_RNA) where: Base-Base interactions energy: -472.038 where: short stacking energy: -182.281 Base-Backbone interact. energy: -0.000 local terms energy: -155.817038 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -48.735 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -611.670180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.670180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.864797 (E_RNA) where: Base-Base interactions energy: -459.201 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.197 local terms energy: -152.466686 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -564.305114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.305114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.461324 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -160.866 Base-Backbone interact. energy: 0.467 local terms energy: -144.330449 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -611.756915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.756915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.972360 (E_RNA) where: Base-Base interactions energy: -460.728 where: short stacking energy: -178.259 Base-Backbone interact. energy: -0.009 local terms energy: -151.235906 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -604.437730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.586593 (E_RNA) where: Base-Base interactions energy: -450.261 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.001 local terms energy: -154.324937 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.694 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: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -563.604730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.604730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.221564 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -172.457 Base-Backbone interact. energy: 0.895 local terms energy: -126.198877 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -527.574550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.534737 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -151.449 Base-Backbone interact. energy: 2.074 local terms energy: -118.265624 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -36.228 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -638.329094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.329094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.532025 (E_RNA) where: Base-Base interactions energy: -476.075 where: short stacking energy: -184.687 Base-Backbone interact. energy: -0.002 local terms energy: -164.126226 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -638.310796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.310796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.621594 (E_RNA) where: Base-Base interactions energy: -472.560 where: short stacking energy: -180.940 Base-Backbone interact. energy: -0.294 local terms energy: -165.767593 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -48.809 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: 144 Temperature: 1.000000 Total energy: -624.186692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.186692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.355464 (E_RNA) where: Base-Base interactions energy: -472.978 where: short stacking energy: -180.028 Base-Backbone interact. energy: -0.239 local terms energy: -151.138372 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -620.755681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.755681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.834430 (E_RNA) where: Base-Base interactions energy: -467.489 where: short stacking energy: -180.307 Base-Backbone interact. energy: -0.004 local terms energy: -153.341087 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -619.509738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.509738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.858088 (E_RNA) where: Base-Base interactions energy: -462.849 where: short stacking energy: -181.543 Base-Backbone interact. energy: -0.491 local terms energy: -157.188113 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -560.794783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187639 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.788 local terms energy: -140.311761 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -607.140421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.218379 (E_RNA) where: Base-Base interactions energy: -461.148 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.010 local terms energy: -146.060537 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.455 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -593.255219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764728 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.005 local terms energy: -145.240996 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -46.271 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: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -555.325331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.325331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141979 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.294 local terms energy: -146.703512 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -521.119981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.048639 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -144.116 Base-Backbone interact. energy: 1.795 local terms energy: -122.005280 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -636.898733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.898733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.035970 (E_RNA) where: Base-Base interactions energy: -477.591 where: short stacking energy: -183.780 Base-Backbone interact. energy: -0.003 local terms energy: -160.883563 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -636.355707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.641983 (E_RNA) where: Base-Base interactions energy: -475.363 where: short stacking energy: -184.862 Base-Backbone interact. energy: -0.575 local terms energy: -160.703667 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -626.230512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.230512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657590 (E_RNA) where: Base-Base interactions energy: -471.691 where: short stacking energy: -178.842 Base-Backbone interact. energy: -0.001 local terms energy: -154.965464 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -619.563665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.563665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.874985 (E_RNA) where: Base-Base interactions energy: -459.926 where: short stacking energy: -181.548 Base-Backbone interact. energy: -0.198 local terms energy: -159.751596 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.461 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -618.349741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.349741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.646041 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -178.859 Base-Backbone interact. energy: -0.001 local terms energy: -159.997984 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -616.759729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.759729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.031561 (E_RNA) where: Base-Base interactions energy: -460.345 where: short stacking energy: -179.049 Base-Backbone interact. energy: -0.238 local terms energy: -156.448570 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -554.553963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.553963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096661 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -161.089 Base-Backbone interact. energy: 0.308 local terms energy: -135.578059 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -579.468205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967561 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.002 local terms energy: -133.995291 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -563.364482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.870325 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.664 local terms energy: -138.171215 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -533.534307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.534307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547461 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.718 local terms energy: -134.320846 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -643.552293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.552293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.719606 (E_RNA) where: Base-Base interactions energy: -486.692 where: short stacking energy: -187.053 Base-Backbone interact. energy: -0.000 local terms energy: -157.026771 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -637.363326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.363326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.532297 (E_RNA) where: Base-Base interactions energy: -476.866 where: short stacking energy: -185.704 Base-Backbone interact. energy: -0.001 local terms energy: -160.664931 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -638.409664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.409664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.592787 (E_RNA) where: Base-Base interactions energy: -469.261 where: short stacking energy: -181.884 Base-Backbone interact. energy: -0.002 local terms energy: -169.330571 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -624.560943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.560943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.891890 (E_RNA) where: Base-Base interactions energy: -464.958 where: short stacking energy: -178.968 Base-Backbone interact. energy: -0.280 local terms energy: -159.653744 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -625.013053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.013053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.335208 (E_RNA) where: Base-Base interactions energy: -474.493 where: short stacking energy: -181.427 Base-Backbone interact. energy: -0.002 local terms energy: -150.840163 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -613.917940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.917940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.338117 (E_RNA) where: Base-Base interactions energy: -457.930 where: short stacking energy: -179.424 Base-Backbone interact. energy: -0.363 local terms energy: -156.044878 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.976 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: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -576.600920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919359 (E_RNA) where: Base-Base interactions energy: -433.778 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.001 local terms energy: -143.140390 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -44.848 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: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -536.605881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.605881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931168 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -158.767 Base-Backbone interact. energy: 1.418 local terms energy: -122.990469 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -561.846481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164549 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.053 local terms energy: -136.227122 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -521.192137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.192137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.652714 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.034 local terms energy: -126.261290 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -645.808622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.808622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.951510 (E_RNA) where: Base-Base interactions energy: -473.100 where: short stacking energy: -181.128 Base-Backbone interact. energy: -0.001 local terms energy: -172.850440 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -639.629304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.629304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.291254 (E_RNA) where: Base-Base interactions energy: -473.234 where: short stacking energy: -185.081 Base-Backbone interact. energy: -0.001 local terms energy: -167.055983 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -636.066867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.066867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.209556 (E_RNA) where: Base-Base interactions energy: -481.172 where: short stacking energy: -187.496 Base-Backbone interact. energy: -0.002 local terms energy: -155.422064 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -619.285297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.285297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.359913 (E_RNA) where: Base-Base interactions energy: -463.322 where: short stacking energy: -175.192 Base-Backbone interact. energy: -0.041 local terms energy: -155.996555 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.924 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: 147 Temperature: 1.100000 Total energy: -618.342597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.342597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.495630 (E_RNA) where: Base-Base interactions energy: -464.080 where: short stacking energy: -178.387 Base-Backbone interact. energy: -0.000 local terms energy: -154.415449 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -608.156605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355110 (E_RNA) where: Base-Base interactions energy: -448.923 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.123 local terms energy: -159.309342 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -574.341025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.760993 (E_RNA) where: Base-Base interactions energy: -427.008 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.836 local terms energy: -146.917079 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -563.773336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.400243 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.616 local terms energy: -147.370164 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -524.262897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.892634 (E_RNA) where: Base-Base interactions energy: -382.747 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.356 local terms energy: -142.789726 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -505.800214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.408443 (E_RNA) where: Base-Base interactions energy: -383.573 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.159 local terms energy: -126.681075 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -650.652816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.652816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.071166 (E_RNA) where: Base-Base interactions energy: -481.790 where: short stacking energy: -188.392 Base-Backbone interact. energy: -0.216 local terms energy: -169.064898 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -640.881897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.881897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.364533 (E_RNA) where: Base-Base interactions energy: -485.378 where: short stacking energy: -186.227 Base-Backbone interact. energy: -0.165 local terms energy: -155.821297 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.970 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: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -627.690442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.690442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.853448 (E_RNA) where: Base-Base interactions energy: -468.175 where: short stacking energy: -185.100 Base-Backbone interact. energy: -0.156 local terms energy: -159.939508 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -626.843100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.843100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.864593 (E_RNA) where: Base-Base interactions energy: -465.294 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.001 local terms energy: -161.948440 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -614.633091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.633091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863292 (E_RNA) where: Base-Base interactions energy: -470.747 where: short stacking energy: -179.627 Base-Backbone interact. energy: -0.001 local terms energy: -144.115318 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -49.841 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -608.983950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.983950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.563326 (E_RNA) where: Base-Base interactions energy: -453.741 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.003 local terms energy: -155.818501 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.747 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -565.954668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339546 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -165.796 Base-Backbone interact. energy: 0.887 local terms energy: -137.279199 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -38.606 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -575.659974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024741 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.589 local terms energy: -140.591578 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -537.438358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.438358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554462 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -152.295 Base-Backbone interact. energy: 0.307 local terms energy: -123.313966 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -504.982944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.982944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.989314 (E_RNA) where: Base-Base interactions energy: -370.404 where: short stacking energy: -130.735 Base-Backbone interact. energy: -0.276 local terms energy: -136.309165 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -641.523123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.523123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.641153 (E_RNA) where: Base-Base interactions energy: -476.906 where: short stacking energy: -186.024 Base-Backbone interact. energy: -0.003 local terms energy: -164.732044 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.633 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: 149 Temperature: 0.950000 Total energy: -635.191411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.191411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.416788 (E_RNA) where: Base-Base interactions energy: -473.787 where: short stacking energy: -184.036 Base-Backbone interact. energy: -0.242 local terms energy: -161.388146 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -633.010732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.010732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.087969 (E_RNA) where: Base-Base interactions energy: -470.115 where: short stacking energy: -178.179 Base-Backbone interact. energy: -0.002 local terms energy: -162.971187 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -629.317204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.317204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.734661 (E_RNA) where: Base-Base interactions energy: -472.874 where: short stacking energy: -186.269 Base-Backbone interact. energy: -0.041 local terms energy: -156.819438 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -605.503416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.503416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223531 (E_RNA) where: Base-Base interactions energy: -461.114 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.000 local terms energy: -146.291204 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -610.817414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.817414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.158420 (E_RNA) where: Base-Base interactions energy: -455.045 where: short stacking energy: -179.583 Base-Backbone interact. energy: -0.283 local terms energy: -155.830275 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.971 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -576.249544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525186 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.021 local terms energy: -151.023804 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -594.171232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491894 (E_RNA) where: Base-Base interactions energy: -451.633 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.004 local terms energy: -142.855562 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -547.181600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.070024 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -145.216 Base-Backbone interact. energy: 0.025 local terms energy: -138.773794 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -38.276 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: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -530.027124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.068380 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.218 local terms energy: -134.035571 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.520 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: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -640.206703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.206703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.328727 (E_RNA) where: Base-Base interactions energy: -483.336 where: short stacking energy: -188.141 Base-Backbone interact. energy: -0.001 local terms energy: -156.992344 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -636.032388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.032388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.134048 (E_RNA) where: Base-Base interactions energy: -472.716 where: short stacking energy: -180.949 Base-Backbone interact. energy: -0.001 local terms energy: -163.416958 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.730 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -632.688617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.688617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.044901 (E_RNA) where: Base-Base interactions energy: -469.280 where: short stacking energy: -181.554 Base-Backbone interact. energy: -0.000 local terms energy: -163.764669 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -626.403612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.644140 (E_RNA) where: Base-Base interactions energy: -465.441 where: short stacking energy: -175.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.202144 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -623.285792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.285792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.516837 (E_RNA) where: Base-Base interactions energy: -462.264 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.001 local terms energy: -161.251832 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.022 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -605.878500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.878500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.966719 (E_RNA) where: Base-Base interactions energy: -457.271 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.000 local terms energy: -148.695277 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -602.289621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726259 (E_RNA) where: Base-Base interactions energy: -448.115 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.009 local terms energy: -154.602402 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.141 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -551.180923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065289 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -154.790 Base-Backbone interact. energy: 4.238 local terms energy: -136.178149 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -527.291920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.291920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333162 (E_RNA) where: Base-Base interactions energy: -407.168 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.054 local terms energy: -124.110590 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -520.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520684 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -151.441 Base-Backbone interact. energy: 5.769 local terms energy: -124.383577 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -36.315 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: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -635.956019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.956019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.299617 (E_RNA) where: Base-Base interactions energy: -473.631 where: short stacking energy: -183.065 Base-Backbone interact. energy: -0.003 local terms energy: -162.666015 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -638.960076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.960076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.166523 (E_RNA) where: Base-Base interactions energy: -476.579 where: short stacking energy: -185.694 Base-Backbone interact. energy: -0.042 local terms energy: -162.545925 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.316 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: 151 Temperature: 1.000000 Total energy: -645.120744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.120744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.262098 (E_RNA) where: Base-Base interactions energy: -473.638 where: short stacking energy: -180.119 Base-Backbone interact. energy: -0.001 local terms energy: -171.623351 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -51.027 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -624.412794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.412794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.622438 (E_RNA) where: Base-Base interactions energy: -475.527 where: short stacking energy: -185.825 Base-Backbone interact. energy: -0.002 local terms energy: -149.093138 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -616.407101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.407101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.626780 (E_RNA) where: Base-Base interactions energy: -463.279 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.020 local terms energy: -153.327826 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.384 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: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -613.619022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.619022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.792009 (E_RNA) where: Base-Base interactions energy: -466.577 where: short stacking energy: -178.271 Base-Backbone interact. energy: -0.238 local terms energy: -146.976862 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.195 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -597.306755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.562533 (E_RNA) where: Base-Base interactions energy: -451.347 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.004 local terms energy: -146.356319 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -558.449072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.082811 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.053 local terms energy: -132.956654 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -526.314612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.314612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.838749 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -146.380 Base-Backbone interact. energy: 2.654 local terms energy: -124.148017 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -534.964052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.964052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423956 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -146.431 Base-Backbone interact. energy: 1.575 local terms energy: -146.868851 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -643.126324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.126324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.280047 (E_RNA) where: Base-Base interactions energy: -478.471 where: short stacking energy: -182.600 Base-Backbone interact. energy: -0.361 local terms energy: -164.545928 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -632.225669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.225669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.445318 (E_RNA) where: Base-Base interactions energy: -468.564 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.009 local terms energy: -163.872461 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -627.155239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.155239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.299722 (E_RNA) where: Base-Base interactions energy: -469.792 where: short stacking energy: -184.735 Base-Backbone interact. energy: -0.003 local terms energy: -157.505006 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.107 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -624.352329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.352329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.886734 (E_RNA) where: Base-Base interactions energy: -464.619 where: short stacking energy: -180.359 Base-Backbone interact. energy: -0.003 local terms energy: -160.264692 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.667 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -616.613889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.613889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.948359 (E_RNA) where: Base-Base interactions energy: -459.488 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.211 local terms energy: -157.249179 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.007 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -605.329946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523824 (E_RNA) where: Base-Base interactions energy: -458.626 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.157 local terms energy: -146.741280 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -47.377 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -601.211724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.540588 (E_RNA) where: Base-Base interactions energy: -446.055 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.315 local terms energy: -155.170015 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.358 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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -559.696086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106527 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -155.889 Base-Backbone interact. energy: 2.775 local terms energy: -137.520086 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -544.157074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.157074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853352 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.616 local terms energy: -118.945020 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -38.603 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -513.883149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.883149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.071278 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -143.541 Base-Backbone interact. energy: 1.797 local terms energy: -131.354518 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -641.097152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.097152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.268155 (E_RNA) where: Base-Base interactions energy: -479.433 where: short stacking energy: -188.925 Base-Backbone interact. energy: -0.005 local terms energy: -161.829663 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.886 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: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -629.700121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.700121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.913064 (E_RNA) where: Base-Base interactions energy: -466.400 where: short stacking energy: -179.027 Base-Backbone interact. energy: -0.002 local terms energy: -163.511713 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -51.986 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -630.086897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.086897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.268437 (E_RNA) where: Base-Base interactions energy: -469.556 where: short stacking energy: -183.374 Base-Backbone interact. energy: -0.330 local terms energy: -160.381456 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.884 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: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -623.464802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.464802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734802 (E_RNA) where: Base-Base interactions energy: -466.889 where: short stacking energy: -181.011 Base-Backbone interact. energy: -0.239 local terms energy: -156.606872 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.009 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -617.434706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.499934 (E_RNA) where: Base-Base interactions energy: -473.348 where: short stacking energy: -177.697 Base-Backbone interact. energy: -0.004 local terms energy: -144.147879 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.968 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -616.126403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.126403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.428511 (E_RNA) where: Base-Base interactions energy: -458.768 where: short stacking energy: -183.030 Base-Backbone interact. energy: -0.000 local terms energy: -157.660106 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -594.854568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106093 (E_RNA) where: Base-Base interactions energy: -452.833 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.013 local terms energy: -142.260658 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -45.954 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -561.749953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.466429 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -156.132 Base-Backbone interact. energy: 3.615 local terms energy: -143.651057 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -538.237147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.237147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967277 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -152.072 Base-Backbone interact. energy: -1.844 local terms energy: -127.408609 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -529.455395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.455395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409672 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -146.904 Base-Backbone interact. energy: 0.424 local terms energy: -129.173605 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -36.686 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: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -638.839374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.839374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.073908 (E_RNA) where: Base-Base interactions energy: -478.432 where: short stacking energy: -185.363 Base-Backbone interact. energy: -0.001 local terms energy: -160.641191 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -50.261 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: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -635.797848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.797848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.038757 (E_RNA) where: Base-Base interactions energy: -473.676 where: short stacking energy: -184.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.361663 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -627.457501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.822730 (E_RNA) where: Base-Base interactions energy: -472.103 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.042 local terms energy: -155.677409 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -622.998805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.998805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.147140 (E_RNA) where: Base-Base interactions energy: -462.561 where: short stacking energy: -177.715 Base-Backbone interact. energy: -0.004 local terms energy: -160.581601 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -612.413889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.413889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.775279 (E_RNA) where: Base-Base interactions energy: -455.611 where: short stacking energy: -177.678 Base-Backbone interact. energy: -0.284 local terms energy: -156.880327 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -604.328612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794761 (E_RNA) where: Base-Base interactions energy: -454.481 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.005 local terms energy: -150.308645 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -600.424378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807182 (E_RNA) where: Base-Base interactions energy: -451.692 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.002 local terms energy: -151.671352 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -550.467921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.781999 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -157.331 Base-Backbone interact. energy: 2.038 local terms energy: -121.284526 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -533.910490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.910490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775399 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -151.172 Base-Backbone interact. energy: 2.739 local terms energy: -131.798313 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -516.935594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.935594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086801 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -149.824 Base-Backbone interact. energy: 1.353 local terms energy: -126.646118 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -645.562153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.562153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.661378 (E_RNA) where: Base-Base interactions energy: -475.715 where: short stacking energy: -181.935 Base-Backbone interact. energy: -0.083 local terms energy: -169.862813 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -634.190698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.190698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.387331 (E_RNA) where: Base-Base interactions energy: -468.871 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.360 local terms energy: -165.156579 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -626.726416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.726416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.095405 (E_RNA) where: Base-Base interactions energy: -461.159 where: short stacking energy: -177.946 Base-Backbone interact. energy: -0.239 local terms energy: -165.697876 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.846 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: 155 Temperature: 1.050000 Total energy: -615.675999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.675999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.043080 (E_RNA) where: Base-Base interactions energy: -468.940 where: short stacking energy: -186.858 Base-Backbone interact. energy: -0.413 local terms energy: -146.690086 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.049 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: 155 Temperature: 1.100000 Total energy: -613.719550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.719550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.923280 (E_RNA) where: Base-Base interactions energy: -457.253 where: short stacking energy: -176.652 Base-Backbone interact. energy: -0.044 local terms energy: -159.203791 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -608.072247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.172981 (E_RNA) where: Base-Base interactions energy: -468.321 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.000 local terms energy: -142.367419 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -606.087308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704813 (E_RNA) where: Base-Base interactions energy: -455.415 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.698 local terms energy: -152.661241 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -574.266784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.266784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633065 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.214 local terms energy: -136.031260 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -43.409 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: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -522.858595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.858595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.537686 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -147.920 Base-Backbone interact. energy: 1.211 local terms energy: -122.333687 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -507.389170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681074 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -143.209 Base-Backbone interact. energy: 2.565 local terms energy: -118.646111 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -647.242777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.242777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.286874 (E_RNA) where: Base-Base interactions energy: -483.202 where: short stacking energy: -183.403 Base-Backbone interact. energy: -0.002 local terms energy: -164.083066 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -636.832134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.832134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.904742 (E_RNA) where: Base-Base interactions energy: -478.133 where: short stacking energy: -184.296 Base-Backbone interact. energy: -0.360 local terms energy: -158.412283 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -622.743689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.743689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.101987 (E_RNA) where: Base-Base interactions energy: -464.743 where: short stacking energy: -181.433 Base-Backbone interact. energy: -0.003 local terms energy: -158.355695 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -617.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.623463 (E_RNA) where: Base-Base interactions energy: -456.204 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.000 local terms energy: -161.418690 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -608.563620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.631667 (E_RNA) where: Base-Base interactions energy: -473.163 where: short stacking energy: -178.041 Base-Backbone interact. energy: -0.170 local terms energy: -135.432704 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -605.120147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.120147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528811 (E_RNA) where: Base-Base interactions energy: -461.332 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.048 local terms energy: -144.148974 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.318 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -606.321956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.321956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.523000 (E_RNA) where: Base-Base interactions energy: -457.365 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.000 local terms energy: -149.157667 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -563.405603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.849038 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.145 local terms energy: -146.055086 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -528.989585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.914614 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.715 local terms energy: -139.073202 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -504.881035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.027213 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -148.623 Base-Backbone interact. energy: 0.128 local terms energy: -115.245861 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -644.809532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.809532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.005302 (E_RNA) where: Base-Base interactions energy: -480.500 where: short stacking energy: -186.200 Base-Backbone interact. energy: -0.008 local terms energy: -164.497425 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -630.597519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.597519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.833966 (E_RNA) where: Base-Base interactions energy: -472.824 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.000 local terms energy: -158.009169 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.467 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: 157 Temperature: 1.000000 Total energy: -631.771013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.771013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.985551 (E_RNA) where: Base-Base interactions energy: -465.762 where: short stacking energy: -183.182 Base-Backbone interact. energy: -0.005 local terms energy: -166.218535 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -621.729649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.729649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.885358 (E_RNA) where: Base-Base interactions energy: -469.023 where: short stacking energy: -185.582 Base-Backbone interact. energy: -0.001 local terms energy: -152.861217 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -616.048053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.048053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.303781 (E_RNA) where: Base-Base interactions energy: -467.901 where: short stacking energy: -180.144 Base-Backbone interact. energy: -0.001 local terms energy: -148.401815 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.170 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: 157 Temperature: 1.150000 Total energy: -610.576180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910584 (E_RNA) where: Base-Base interactions energy: -451.551 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.002 local terms energy: -159.357855 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -599.509751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835531 (E_RNA) where: Base-Base interactions energy: -451.719 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.290 local terms energy: -147.825915 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -46.335 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -562.724045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.872735 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.070 local terms energy: -133.493907 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -44.130 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -537.736798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.736798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.198045 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -152.991 Base-Backbone interact. energy: 2.629 local terms energy: -130.204582 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -40.894 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: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -509.610747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.776033 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.132 local terms energy: -123.747712 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 2.165 (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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -637.292365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.292365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.336995 (E_RNA) where: Base-Base interactions energy: -474.109 where: short stacking energy: -183.000 Base-Backbone interact. energy: -0.041 local terms energy: -163.580139 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -640.813396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.813396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.956199 (E_RNA) where: Base-Base interactions energy: -477.417 where: short stacking energy: -188.651 Base-Backbone interact. energy: -0.001 local terms energy: -163.537885 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.847 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -624.446608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.446608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.544594 (E_RNA) where: Base-Base interactions energy: -466.101 where: short stacking energy: -176.514 Base-Backbone interact. energy: -0.251 local terms energy: -158.193317 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -51.653 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -619.902289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.902289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.225754 (E_RNA) where: Base-Base interactions energy: -460.080 where: short stacking energy: -178.361 Base-Backbone interact. energy: -0.002 local terms energy: -160.144393 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.765 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -621.705038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.705038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.376392 (E_RNA) where: Base-Base interactions energy: -463.216 where: short stacking energy: -181.594 Base-Backbone interact. energy: -0.000 local terms energy: -159.159711 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.547 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -629.375606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.375606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.476973 (E_RNA) where: Base-Base interactions energy: -472.646 where: short stacking energy: -179.495 Base-Backbone interact. energy: -0.281 local terms energy: -156.799024 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -593.432173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895459 (E_RNA) where: Base-Base interactions energy: -454.572 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -139.714386 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -563.161071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651365 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.073 local terms energy: -130.147328 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -40.672 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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -532.397477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.081364 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.138 local terms energy: -132.484118 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -523.670481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.503935 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -147.957 Base-Backbone interact. energy: 1.523 local terms energy: -121.474639 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -640.763338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.763338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.833179 (E_RNA) where: Base-Base interactions energy: -479.365 where: short stacking energy: -184.538 Base-Backbone interact. energy: -0.157 local terms energy: -161.311444 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.690 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: 159 Temperature: 0.950000 Total energy: -639.967621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.967621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.203834 (E_RNA) where: Base-Base interactions energy: -473.603 where: short stacking energy: -183.348 Base-Backbone interact. energy: -0.001 local terms energy: -166.599863 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -624.719817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.719817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.994399 (E_RNA) where: Base-Base interactions energy: -470.871 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.001 local terms energy: -154.122022 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.035 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -629.574509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.574509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.862799 (E_RNA) where: Base-Base interactions energy: -461.193 where: short stacking energy: -176.621 Base-Backbone interact. energy: -0.238 local terms energy: -168.430981 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.890 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -620.322396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.322396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.534900 (E_RNA) where: Base-Base interactions energy: -457.670 where: short stacking energy: -176.199 Base-Backbone interact. energy: -0.004 local terms energy: -162.860525 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.921 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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -620.119211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.119211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.373818 (E_RNA) where: Base-Base interactions energy: -461.576 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.003 local terms energy: -158.795022 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.039 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -585.655633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.003249 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.105 local terms energy: -143.476763 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -531.476277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.476277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.167715 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -153.921 Base-Backbone interact. energy: 0.240 local terms energy: -116.407349 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -34.659 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -552.284628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.284628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102500 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -159.463 Base-Backbone interact. energy: 0.646 local terms energy: -134.053333 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -514.324567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.324567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.399278 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.697 local terms energy: -123.018955 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -650.208654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.208654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.420843 (E_RNA) where: Base-Base interactions energy: -478.194 where: short stacking energy: -184.453 Base-Backbone interact. energy: -0.002 local terms energy: -172.224794 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -51.432 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -636.046064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.046064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.218031 (E_RNA) where: Base-Base interactions energy: -472.553 where: short stacking energy: -180.640 Base-Backbone interact. energy: -0.574 local terms energy: -163.090173 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -627.175156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.175156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.443615 (E_RNA) where: Base-Base interactions energy: -465.719 where: short stacking energy: -179.479 Base-Backbone interact. energy: -0.003 local terms energy: -161.721183 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -626.829224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.829224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.928343 (E_RNA) where: Base-Base interactions energy: -465.540 where: short stacking energy: -182.269 Base-Backbone interact. energy: -0.294 local terms energy: -161.094235 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -48.722 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -610.648784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.648784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942688 (E_RNA) where: Base-Base interactions energy: -459.752 where: short stacking energy: -178.147 Base-Backbone interact. energy: -0.321 local terms energy: -150.870133 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.378 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: 160 Temperature: 1.150000 Total energy: -603.363182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.815741 (E_RNA) where: Base-Base interactions energy: -450.348 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.162 local terms energy: -153.306200 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.424 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -591.211806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649014 (E_RNA) where: Base-Base interactions energy: -448.838 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.280 local terms energy: -142.531333 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -46.100 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -532.234367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.234367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.769972 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.739 local terms energy: -133.115835 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 6.536 (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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -569.507096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030292 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -161.242 Base-Backbone interact. energy: 1.656 local terms energy: -148.178716 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -520.713746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.713746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.168985 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -148.611 Base-Backbone interact. energy: 1.883 local terms energy: -112.788708 where: bonds (distance) C4'-P energy: 1.237 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -640.772182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.772182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.898885 (E_RNA) where: Base-Base interactions energy: -472.727 where: short stacking energy: -181.288 Base-Backbone interact. energy: -0.000 local terms energy: -168.171108 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -628.649263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.649263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.107095 (E_RNA) where: Base-Base interactions energy: -468.370 where: short stacking energy: -184.035 Base-Backbone interact. energy: -0.281 local terms energy: -160.456958 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.394 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -629.838822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.838822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.208528 (E_RNA) where: Base-Base interactions energy: -470.351 where: short stacking energy: -180.342 Base-Backbone interact. energy: -0.003 local terms energy: -159.854294 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -620.627765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.627765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.893682 (E_RNA) where: Base-Base interactions energy: -463.198 where: short stacking energy: -179.373 Base-Backbone interact. energy: -0.239 local terms energy: -157.456980 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -615.167101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.167101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.323290 (E_RNA) where: Base-Base interactions energy: -456.828 where: short stacking energy: -176.987 Base-Backbone interact. energy: -0.000 local terms energy: -158.494768 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -611.790438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.790438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.057647 (E_RNA) where: Base-Base interactions energy: -461.021 where: short stacking energy: -175.765 Base-Backbone interact. energy: -0.006 local terms energy: -151.562499 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -609.855373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.037967 (E_RNA) where: Base-Base interactions energy: -457.533 where: short stacking energy: -176.015 Base-Backbone interact. energy: -0.041 local terms energy: -152.463507 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.902 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -570.875641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415563 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -165.360 Base-Backbone interact. energy: -1.016 local terms energy: -139.596211 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -523.066000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.066000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.850537 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.330 local terms energy: -118.917741 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -532.007590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.007590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.644360 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -150.396 Base-Backbone interact. energy: 0.051 local terms energy: -124.372213 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -39.299 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: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -639.279572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.279572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.826580 (E_RNA) where: Base-Base interactions energy: -483.025 where: short stacking energy: -186.885 Base-Backbone interact. energy: -0.001 local terms energy: -156.800108 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -632.918802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.918802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.207639 (E_RNA) where: Base-Base interactions energy: -477.503 where: short stacking energy: -183.572 Base-Backbone interact. energy: -0.122 local terms energy: -155.982762 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -633.504888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.504888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.648797 (E_RNA) where: Base-Base interactions energy: -470.109 where: short stacking energy: -186.027 Base-Backbone interact. energy: -0.123 local terms energy: -164.417416 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -628.202100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.202100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.515958 (E_RNA) where: Base-Base interactions energy: -468.776 where: short stacking energy: -180.216 Base-Backbone interact. energy: -0.160 local terms energy: -159.580270 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -616.930175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.930175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.173000 (E_RNA) where: Base-Base interactions energy: -468.196 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.000 local terms energy: -148.976491 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -50.608 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -607.153603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701016 (E_RNA) where: Base-Base interactions energy: -454.313 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.003 local terms energy: -154.917321 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -570.513236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.513236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.687775 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.069 local terms energy: -142.001784 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -597.894690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.167144 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -179.210 Base-Backbone interact. energy: -0.001 local terms energy: -149.018808 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -51.030 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -551.328984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712894 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -155.428 Base-Backbone interact. energy: 0.831 local terms energy: -133.583224 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -531.616086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.616086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.161093 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -153.771 Base-Backbone interact. energy: 1.788 local terms energy: -126.606053 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -640.298788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.298788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.436433 (E_RNA) where: Base-Base interactions energy: -479.843 where: short stacking energy: -184.976 Base-Backbone interact. energy: -0.043 local terms energy: -160.550348 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.538 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -636.758529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.758529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.845304 (E_RNA) where: Base-Base interactions energy: -478.443 where: short stacking energy: -186.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.401511 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -624.370300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.370300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.466346 (E_RNA) where: Base-Base interactions energy: -468.491 where: short stacking energy: -184.780 Base-Backbone interact. energy: -0.042 local terms energy: -156.361568 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -618.312210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.312210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.547549 (E_RNA) where: Base-Base interactions energy: -462.034 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.330 local terms energy: -156.183932 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -49.499 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -608.693535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901386 (E_RNA) where: Base-Base interactions energy: -457.195 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.045 local terms energy: -151.660654 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.612 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -597.784852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.784852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162527 (E_RNA) where: Base-Base interactions energy: -454.771 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.044 local terms energy: -144.663655 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -577.362462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487478 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.016 local terms energy: -148.807049 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -602.070352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.127909 (E_RNA) where: Base-Base interactions energy: -452.919 where: short stacking energy: -180.482 Base-Backbone interact. energy: -0.123 local terms energy: -149.085822 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.556 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: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -523.707423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.707423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.267167 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.273 local terms energy: -120.556767 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -522.903908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.947086 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.473 local terms energy: -130.529876 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -633.558559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.558559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.675364 (E_RNA) where: Base-Base interactions energy: -472.009 where: short stacking energy: -183.297 Base-Backbone interact. energy: -0.281 local terms energy: -161.385578 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.550 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: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -634.284399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.284399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.467833 (E_RNA) where: Base-Base interactions energy: -479.391 where: short stacking energy: -183.520 Base-Backbone interact. energy: -0.000 local terms energy: -155.191201 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -634.456182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.456182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.562662 (E_RNA) where: Base-Base interactions energy: -462.437 where: short stacking energy: -178.375 Base-Backbone interact. energy: -0.001 local terms energy: -172.133811 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -623.084077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.084077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.277915 (E_RNA) where: Base-Base interactions energy: -461.796 where: short stacking energy: -179.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.480321 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.793 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -616.219931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.219931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.537545 (E_RNA) where: Base-Base interactions energy: -467.131 where: short stacking energy: -180.931 Base-Backbone interact. energy: -0.156 local terms energy: -149.250425 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -46.218 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -599.944679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244333 (E_RNA) where: Base-Base interactions energy: -456.639 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.584 local terms energy: -145.048611 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -612.398395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.398395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.406352 (E_RNA) where: Base-Base interactions energy: -463.766 where: short stacking energy: -176.793 Base-Backbone interact. energy: -0.002 local terms energy: -149.638189 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -583.613933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.613933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.022767 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.333 local terms energy: -149.331522 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -528.530742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.530742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.387341 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -156.273 Base-Backbone interact. energy: 2.739 local terms energy: -125.501393 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -521.274817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.858398 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -151.199 Base-Backbone interact. energy: 2.585 local terms energy: -126.722960 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -635.384678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.384678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.550256 (E_RNA) where: Base-Base interactions energy: -477.314 where: short stacking energy: -182.020 Base-Backbone interact. energy: -0.000 local terms energy: -158.236368 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -624.550393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.550393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.737124 (E_RNA) where: Base-Base interactions energy: -461.941 where: short stacking energy: -178.522 Base-Backbone interact. energy: -0.166 local terms energy: -162.629950 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -634.551135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.551135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.805185 (E_RNA) where: Base-Base interactions energy: -469.542 where: short stacking energy: -184.103 Base-Backbone interact. energy: -0.149 local terms energy: -165.246765 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -631.122177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.122177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.227392 (E_RNA) where: Base-Base interactions energy: -471.806 where: short stacking energy: -178.550 Base-Backbone interact. energy: -0.041 local terms energy: -159.380232 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.845 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -612.604966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.604966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.906851 (E_RNA) where: Base-Base interactions energy: -457.148 where: short stacking energy: -178.134 Base-Backbone interact. energy: -0.007 local terms energy: -155.751899 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -617.512934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.512934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.709779 (E_RNA) where: Base-Base interactions energy: -462.740 where: short stacking energy: -178.573 Base-Backbone interact. energy: -0.428 local terms energy: -154.541652 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -583.329013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527506 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.233 local terms energy: -144.058144 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -578.446658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649879 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.143 local terms energy: -148.601938 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -548.270152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.270152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325548 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -152.405 Base-Backbone interact. energy: 3.834 local terms energy: -148.956723 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 4.055 (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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -521.022558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.022558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.114859 (E_RNA) where: Base-Base interactions energy: -395.657 where: short stacking energy: -154.608 Base-Backbone interact. energy: 0.051 local terms energy: -132.219024 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 6.092 (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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -650.683122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.683122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.904677 (E_RNA) where: Base-Base interactions energy: -484.216 where: short stacking energy: -183.606 Base-Backbone interact. energy: -0.003 local terms energy: -166.686368 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.675 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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -634.216625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.216625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.283969 (E_RNA) where: Base-Base interactions energy: -483.256 where: short stacking energy: -187.085 Base-Backbone interact. energy: -0.012 local terms energy: -151.674521 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.067 (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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -636.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.319104 (E_RNA) where: Base-Base interactions energy: -471.647 where: short stacking energy: -181.278 Base-Backbone interact. energy: -0.000 local terms energy: -164.672029 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -617.797448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.797448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.176759 (E_RNA) where: Base-Base interactions energy: -456.568 where: short stacking energy: -178.334 Base-Backbone interact. energy: -0.241 local terms energy: -162.491354 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -618.486679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.486679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.960406 (E_RNA) where: Base-Base interactions energy: -469.321 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.008 local terms energy: -149.631274 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -614.657683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.657683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.064118 (E_RNA) where: Base-Base interactions energy: -456.246 where: short stacking energy: -180.454 Base-Backbone interact. energy: -0.002 local terms energy: -158.816076 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -580.783583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702042 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.260 local terms energy: -146.554949 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -608.125166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.125166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.418549 (E_RNA) where: Base-Base interactions energy: -457.486 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.415 local terms energy: -150.940879 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -554.313308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.079448 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.001 local terms energy: -146.108050 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -523.258197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.258197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545003 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -162.055 Base-Backbone interact. energy: 1.122 local terms energy: -125.397912 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -640.667463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.667463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.683936 (E_RNA) where: Base-Base interactions energy: -477.756 where: short stacking energy: -184.733 Base-Backbone interact. energy: -0.239 local terms energy: -162.688676 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -639.054626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.054626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.279034 (E_RNA) where: Base-Base interactions energy: -477.338 where: short stacking energy: -184.455 Base-Backbone interact. energy: -0.041 local terms energy: -161.899593 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -48.469 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -624.884858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.884858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.173062 (E_RNA) where: Base-Base interactions energy: -460.540 where: short stacking energy: -175.967 Base-Backbone interact. energy: -0.198 local terms energy: -164.435679 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -48.873 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: 167 Temperature: 1.050000 Total energy: -628.517164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.517164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.745722 (E_RNA) where: Base-Base interactions energy: -469.115 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.448 local terms energy: -159.182736 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.128 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: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -601.698353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916382 (E_RNA) where: Base-Base interactions energy: -449.958 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.042 local terms energy: -151.916283 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -614.149996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.149996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.558857 (E_RNA) where: Base-Base interactions energy: -459.874 where: short stacking energy: -180.751 Base-Backbone interact. energy: -0.001 local terms energy: -154.683894 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -571.549321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758184 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -158.310 Base-Backbone interact. energy: 0.360 local terms energy: -139.550502 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -598.089762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.089762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790346 (E_RNA) where: Base-Base interactions energy: -447.345 where: short stacking energy: -174.209 Base-Backbone interact. energy: -0.673 local terms energy: -151.697784 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -554.360043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953842 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -153.187 Base-Backbone interact. energy: 0.906 local terms energy: -135.771000 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.284 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -533.467794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.467794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.970467 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.542 local terms energy: -128.600998 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -645.183686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.183686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.486524 (E_RNA) where: Base-Base interactions energy: -481.179 where: short stacking energy: -186.222 Base-Backbone interact. energy: -0.000 local terms energy: -164.307616 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -634.705228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.705228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.833539 (E_RNA) where: Base-Base interactions energy: -467.441 where: short stacking energy: -180.760 Base-Backbone interact. energy: -0.252 local terms energy: -167.140599 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -636.393871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.514322 (E_RNA) where: Base-Base interactions energy: -473.329 where: short stacking energy: -176.684 Base-Backbone interact. energy: -0.002 local terms energy: -163.184256 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -626.782511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.782511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.017386 (E_RNA) where: Base-Base interactions energy: -465.369 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.001 local terms energy: -161.727647 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -612.095152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.095152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.425356 (E_RNA) where: Base-Base interactions energy: -459.705 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.004 local terms energy: -152.716803 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -622.350627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.350627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.423245 (E_RNA) where: Base-Base interactions energy: -464.038 where: short stacking energy: -174.772 Base-Backbone interact. energy: -0.280 local terms energy: -158.104360 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -593.842237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044784 (E_RNA) where: Base-Base interactions energy: -449.642 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.041 local terms energy: -144.982558 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -560.754785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.754785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140544 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.387 local terms energy: -130.605176 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -537.507938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.507938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.774644 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -151.223 Base-Backbone interact. energy: 1.626 local terms energy: -132.471608 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -524.856536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.856536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937854 (E_RNA) where: Base-Base interactions energy: -402.326 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.090 local terms energy: -126.963882 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -651.342054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.342054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.781939 (E_RNA) where: Base-Base interactions energy: -478.554 where: short stacking energy: -184.522 Base-Backbone interact. energy: -0.123 local terms energy: -173.104514 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -634.171802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.171802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570735 (E_RNA) where: Base-Base interactions energy: -475.575 where: short stacking energy: -184.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.994164 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -630.535012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.535012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.853931 (E_RNA) where: Base-Base interactions energy: -484.447 where: short stacking energy: -182.522 Base-Backbone interact. energy: -0.001 local terms energy: -146.406357 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -45.825 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -616.313115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.313115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.945835 (E_RNA) where: Base-Base interactions energy: -466.803 where: short stacking energy: -181.254 Base-Backbone interact. energy: -0.001 local terms energy: -150.142425 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.491 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -615.288517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.288517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.666045 (E_RNA) where: Base-Base interactions energy: -458.412 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.697 local terms energy: -156.556655 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -595.144680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673081 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.373 local terms energy: -150.087924 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.529 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -608.848431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.285375 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -173.699 Base-Backbone interact. energy: -1.154 local terms energy: -159.406802 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.579 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -565.716692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.039411 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.183 local terms energy: -143.328943 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -538.093500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.093500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.512689 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.122 local terms energy: -116.609899 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -35.502 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: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -530.476544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.476544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227585 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -149.138 Base-Backbone interact. energy: 6.774 local terms energy: -137.615672 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -37.421 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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -649.178540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.178540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.192004 (E_RNA) where: Base-Base interactions energy: -478.927 where: short stacking energy: -185.598 Base-Backbone interact. energy: -0.002 local terms energy: -170.262480 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -637.587938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.587938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.914269 (E_RNA) where: Base-Base interactions energy: -474.560 where: short stacking energy: -185.680 Base-Backbone interact. energy: -0.157 local terms energy: -163.198069 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -50.518 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -620.870298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.870298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.078015 (E_RNA) where: Base-Base interactions energy: -459.025 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.157 local terms energy: -161.896174 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -620.163917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.163917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.609238 (E_RNA) where: Base-Base interactions energy: -468.516 where: short stacking energy: -179.521 Base-Backbone interact. energy: -0.469 local terms energy: -151.623921 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -597.912161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221982 (E_RNA) where: Base-Base interactions energy: -456.136 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.239 local terms energy: -141.847058 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -609.042049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.042049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151816 (E_RNA) where: Base-Base interactions energy: -461.768 where: short stacking energy: -178.210 Base-Backbone interact. energy: -0.004 local terms energy: -147.636655 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -607.696087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.998767 (E_RNA) where: Base-Base interactions energy: -455.806 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.002 local terms energy: -152.190430 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -562.870774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235093 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.378 local terms energy: -137.630947 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -538.815809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.815809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502229 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -153.109 Base-Backbone interact. energy: 1.561 local terms energy: -122.866927 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -539.047387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266038 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.255 local terms energy: -126.075291 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -644.737993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.737993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.035097 (E_RNA) where: Base-Base interactions energy: -474.916 where: short stacking energy: -181.750 Base-Backbone interact. energy: -0.323 local terms energy: -169.795413 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.994 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -628.829879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.829879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.988799 (E_RNA) where: Base-Base interactions energy: -465.220 where: short stacking energy: -178.747 Base-Backbone interact. energy: -0.122 local terms energy: -163.646896 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -50.416 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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -625.984363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.984363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.263075 (E_RNA) where: Base-Base interactions energy: -469.109 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.000 local terms energy: -157.153260 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -628.198311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.198311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.299252 (E_RNA) where: Base-Base interactions energy: -463.610 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.521 local terms energy: -164.261413 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -605.508380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.508380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.863982 (E_RNA) where: Base-Base interactions energy: -450.884 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.044 local terms energy: -155.282183 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -598.419164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.419164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843811 (E_RNA) where: Base-Base interactions energy: -452.051 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.053 local terms energy: -146.739215 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -601.161335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473103 (E_RNA) where: Base-Base interactions energy: -464.833 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.001 local terms energy: -136.639353 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -547.766919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.766919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.159219 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.155 local terms energy: -129.095296 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -533.141655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.194961 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -151.306 Base-Backbone interact. energy: 0.643 local terms energy: -130.281749 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -542.867309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.867309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077680 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.082 local terms energy: -127.555255 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -36.733 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -635.539651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.539651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.921061 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -180.227 Base-Backbone interact. energy: -0.315 local terms energy: -165.233579 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -650.008110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.008110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.449618 (E_RNA) where: Base-Base interactions energy: -477.632 where: short stacking energy: -183.020 Base-Backbone interact. energy: -0.279 local terms energy: -172.537816 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -629.259081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.259081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.341648 (E_RNA) where: Base-Base interactions energy: -464.281 where: short stacking energy: -181.246 Base-Backbone interact. energy: -0.004 local terms energy: -165.056765 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -625.316514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.316514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.586384 (E_RNA) where: Base-Base interactions energy: -463.485 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.001 local terms energy: -162.100932 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.943 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -607.033051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.098782 (E_RNA) where: Base-Base interactions energy: -460.583 where: short stacking energy: -174.953 Base-Backbone interact. energy: 0.491 local terms energy: -147.006628 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.642 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -601.955901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406464 (E_RNA) where: Base-Base interactions energy: -452.530 where: short stacking energy: -169.960 Base-Backbone interact. energy: 0.672 local terms energy: -150.548323 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -620.387216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.387216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.701045 (E_RNA) where: Base-Base interactions energy: -471.750 where: short stacking energy: -182.506 Base-Backbone interact. energy: -0.006 local terms energy: -148.945353 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -554.851234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.851234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.233618 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -156.995 Base-Backbone interact. energy: 0.425 local terms energy: -138.128780 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -565.608018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961646 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -157.290 Base-Backbone interact. energy: 0.221 local terms energy: -140.696071 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -524.083659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.083659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.520557 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -154.638 Base-Backbone interact. energy: -0.746 local terms energy: -125.308766 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 4.437 (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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -645.902200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.902200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.192052 (E_RNA) where: Base-Base interactions energy: -483.214 where: short stacking energy: -187.449 Base-Backbone interact. energy: -0.001 local terms energy: -163.016055 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -633.170208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.170208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.325907 (E_RNA) where: Base-Base interactions energy: -466.587 where: short stacking energy: -179.223 Base-Backbone interact. energy: -0.009 local terms energy: -166.729303 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -627.349199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.349199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.923773 (E_RNA) where: Base-Base interactions energy: -467.122 where: short stacking energy: -180.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.800936 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -49.669 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: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -616.790599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.790599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.824658 (E_RNA) where: Base-Base interactions energy: -465.879 where: short stacking energy: -177.192 Base-Backbone interact. energy: -0.066 local terms energy: -150.880382 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -624.056706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.056706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.308253 (E_RNA) where: Base-Base interactions energy: -467.328 where: short stacking energy: -179.279 Base-Backbone interact. energy: -0.018 local terms energy: -156.962405 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -620.290046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.290046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.588910 (E_RNA) where: Base-Base interactions energy: -467.589 where: short stacking energy: -182.146 Base-Backbone interact. energy: -0.240 local terms energy: -152.759574 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -588.608375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.897184 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.002 local terms energy: -143.524567 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -45.491 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -557.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414359 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -162.101 Base-Backbone interact. energy: 0.898 local terms energy: -140.714237 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -41.937 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -553.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.391404 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -158.285 Base-Backbone interact. energy: 0.308 local terms energy: -129.016651 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -530.290917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526409 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.300 local terms energy: -126.272196 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -637.965509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.965509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.266252 (E_RNA) where: Base-Base interactions energy: -480.071 where: short stacking energy: -184.035 Base-Backbone interact. energy: -0.238 local terms energy: -158.717436 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -631.326217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.326217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.497566 (E_RNA) where: Base-Base interactions energy: -467.773 where: short stacking energy: -180.721 Base-Backbone interact. energy: -0.002 local terms energy: -163.723093 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -628.398247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.398247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.571471 (E_RNA) where: Base-Base interactions energy: -472.771 where: short stacking energy: -184.048 Base-Backbone interact. energy: -0.002 local terms energy: -155.798708 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -51.157 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: 174 Temperature: 1.050000 Total energy: -624.687456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.687456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.003166 (E_RNA) where: Base-Base interactions energy: -476.009 where: short stacking energy: -184.758 Base-Backbone interact. energy: -0.075 local terms energy: -148.918777 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.906 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -620.652166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.652166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.697952 (E_RNA) where: Base-Base interactions energy: -467.786 where: short stacking energy: -179.067 Base-Backbone interact. energy: -0.000 local terms energy: -152.911990 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -601.169062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.169062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400866 (E_RNA) where: Base-Base interactions energy: -448.960 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.157 local terms energy: -152.541414 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -583.570053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.809881 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.238 local terms energy: -145.206819 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -557.933665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988387 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -163.313 Base-Backbone interact. energy: 1.446 local terms energy: -136.288346 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -536.034008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.034008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.956055 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -151.418 Base-Backbone interact. energy: 0.840 local terms energy: -131.453568 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -40.088 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: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -543.502014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.933497 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -161.049 Base-Backbone interact. energy: 4.387 local terms energy: -128.127154 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -641.807698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.807698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.975625 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -186.346 Base-Backbone interact. energy: -0.001 local terms energy: -162.717242 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -641.500414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.500414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.607509 (E_RNA) where: Base-Base interactions energy: -481.657 where: short stacking energy: -181.173 Base-Backbone interact. energy: -0.000 local terms energy: -159.949911 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.233 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: 175 Temperature: 1.000000 Total energy: -619.966754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.966754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.164494 (E_RNA) where: Base-Base interactions energy: -461.938 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.003 local terms energy: -158.223285 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.992 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: 175 Temperature: 1.050000 Total energy: -629.558232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.558232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.712202 (E_RNA) where: Base-Base interactions energy: -468.668 where: short stacking energy: -179.417 Base-Backbone interact. energy: -0.001 local terms energy: -161.042884 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -603.853884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.853884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.287721 (E_RNA) where: Base-Base interactions energy: -466.144 where: short stacking energy: -183.415 Base-Backbone interact. energy: -0.012 local terms energy: -138.131541 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.087 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: 175 Temperature: 1.150000 Total energy: -592.856911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.261601 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -155.613012 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -598.851589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098368 (E_RNA) where: Base-Base interactions energy: -446.970 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.212 local terms energy: -151.916090 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -50.455 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -560.608893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.047071 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.057 local terms energy: -144.085674 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -43.377 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -546.907120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.007997 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -148.468 Base-Backbone interact. energy: 0.385 local terms energy: -137.669573 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -530.582122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.582122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285861 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -155.920 Base-Backbone interact. energy: 2.760 local terms energy: -132.523760 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -648.013466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.013466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.091122 (E_RNA) where: Base-Base interactions energy: -489.342 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.000 local terms energy: -158.749070 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -48.580 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -634.711813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.711813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.795295 (E_RNA) where: Base-Base interactions energy: -472.574 where: short stacking energy: -181.235 Base-Backbone interact. energy: -0.122 local terms energy: -162.099839 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -628.572946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.572946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.685580 (E_RNA) where: Base-Base interactions energy: -471.506 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.239 local terms energy: -156.940411 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -617.243755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.243755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.554816 (E_RNA) where: Base-Base interactions energy: -458.111 where: short stacking energy: -178.870 Base-Backbone interact. energy: -0.156 local terms energy: -159.287689 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -47.612 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -615.405057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.679452 (E_RNA) where: Base-Base interactions energy: -466.051 where: short stacking energy: -178.864 Base-Backbone interact. energy: -0.001 local terms energy: -149.627226 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.796 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: 176 Temperature: 1.150000 Total energy: -606.281814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.281814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.515592 (E_RNA) where: Base-Base interactions energy: -457.880 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.002 local terms energy: -148.703028 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -614.037802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.037802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.649769 (E_RNA) where: Base-Base interactions energy: -459.765 where: short stacking energy: -177.596 Base-Backbone interact. energy: -0.001 local terms energy: -154.883747 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -554.576185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331717 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.165 local terms energy: -130.198198 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -546.958430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.958430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.189004 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -165.471 Base-Backbone interact. energy: 0.928 local terms energy: -116.269666 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -527.500591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.500591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.640874 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.720 local terms energy: -130.904584 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 5.140 (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: 177 Temperature: 0.900000 Total energy: -650.917641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.917641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.142783 (E_RNA) where: Base-Base interactions energy: -483.107 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.197 local terms energy: -167.838257 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -643.884065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.884065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.191458 (E_RNA) where: Base-Base interactions energy: -472.463 where: short stacking energy: -182.582 Base-Backbone interact. energy: -0.197 local terms energy: -171.531043 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -628.590700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.590700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.957758 (E_RNA) where: Base-Base interactions energy: -465.574 where: short stacking energy: -182.173 Base-Backbone interact. energy: -0.587 local terms energy: -162.797221 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -621.370897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.370897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.741597 (E_RNA) where: Base-Base interactions energy: -467.066 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.280 local terms energy: -154.395090 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -615.588240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.588240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.915826 (E_RNA) where: Base-Base interactions energy: -456.752 where: short stacking energy: -180.011 Base-Backbone interact. energy: -0.207 local terms energy: -158.956292 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -606.076285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911337 (E_RNA) where: Base-Base interactions energy: -453.575 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.004 local terms energy: -153.332194 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -601.526853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.876851 (E_RNA) where: Base-Base interactions energy: -456.753 where: short stacking energy: -178.802 Base-Backbone interact. energy: -0.576 local terms energy: -144.547730 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -560.437555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816993 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -158.818 Base-Backbone interact. energy: 2.084 local terms energy: -138.038707 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -541.288212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.288212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.981709 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.223 local terms energy: -137.705549 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -41.194 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -525.912459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.912459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272678 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.628 local terms energy: -134.276308 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 5.360 (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: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -647.625437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.625437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.691160 (E_RNA) where: Base-Base interactions energy: -478.253 where: short stacking energy: -186.793 Base-Backbone interact. energy: -0.003 local terms energy: -169.520191 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -637.385529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.385529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.540640 (E_RNA) where: Base-Base interactions energy: -474.515 where: short stacking energy: -184.422 Base-Backbone interact. energy: -0.013 local terms energy: -163.013174 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.485 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: 178 Temperature: 1.000000 Total energy: -621.860120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.860120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.044046 (E_RNA) where: Base-Base interactions energy: -460.844 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.003 local terms energy: -161.197663 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.801 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -618.682143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.682143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.791725 (E_RNA) where: Base-Base interactions energy: -464.979 where: short stacking energy: -178.571 Base-Backbone interact. energy: -0.312 local terms energy: -153.500788 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.953 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -620.033954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.033954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.139370 (E_RNA) where: Base-Base interactions energy: -464.898 where: short stacking energy: -179.261 Base-Backbone interact. energy: -0.001 local terms energy: -155.240710 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.081 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: 178 Temperature: 1.150000 Total energy: -615.513216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.513216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.169575 (E_RNA) where: Base-Base interactions energy: -463.072 where: short stacking energy: -180.129 Base-Backbone interact. energy: -0.588 local terms energy: -152.509958 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -600.807442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.807442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385047 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -175.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.479797 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -548.929088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.753572 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.753 local terms energy: -131.000501 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -540.390737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729468 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.204 local terms energy: -119.216430 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -38.899 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -503.805374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.805374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.135013 (E_RNA) where: Base-Base interactions energy: -386.465 where: short stacking energy: -140.510 Base-Backbone interact. energy: 2.397 local terms energy: -121.066623 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -637.325268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.325268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.772270 (E_RNA) where: Base-Base interactions energy: -471.514 where: short stacking energy: -180.170 Base-Backbone interact. energy: -0.301 local terms energy: -165.956408 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.566 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -639.212429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.212429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.481880 (E_RNA) where: Base-Base interactions energy: -475.784 where: short stacking energy: -181.581 Base-Backbone interact. energy: -0.050 local terms energy: -163.647406 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.526 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: 179 Temperature: 1.000000 Total energy: -633.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.711284 (E_RNA) where: Base-Base interactions energy: -469.331 where: short stacking energy: -179.501 Base-Backbone interact. energy: -0.000 local terms energy: -164.380086 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.336 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -625.276954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.276954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.642311 (E_RNA) where: Base-Base interactions energy: -467.785 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.243 local terms energy: -157.614355 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -51.310 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -614.535759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.535759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.607607 (E_RNA) where: Base-Base interactions energy: -460.419 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.156 local terms energy: -154.032509 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -607.214106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.214106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467008 (E_RNA) where: Base-Base interactions energy: -454.913 where: short stacking energy: -176.589 Base-Backbone interact. energy: -0.019 local terms energy: -152.535784 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.026 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -603.628429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.933226 (E_RNA) where: Base-Base interactions energy: -458.547 where: short stacking energy: -175.959 Base-Backbone interact. energy: -0.001 local terms energy: -145.385591 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -561.513326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.513326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020472 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.107 local terms energy: -131.742890 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -42.434 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -518.587350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242104 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -147.505 Base-Backbone interact. energy: 3.282 local terms energy: -127.003989 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -497.450236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.450236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240131 (E_RNA) where: Base-Base interactions energy: -387.570 where: short stacking energy: -140.405 Base-Backbone interact. energy: -0.027 local terms energy: -111.642448 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -646.068995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.068995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.173166 (E_RNA) where: Base-Base interactions energy: -490.624 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.002 local terms energy: -155.547091 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.427 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: 180 Temperature: 0.950000 Total energy: -632.123852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.123852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.504829 (E_RNA) where: Base-Base interactions energy: -474.340 where: short stacking energy: -182.291 Base-Backbone interact. energy: -0.158 local terms energy: -158.007243 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.011 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -621.452891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.917627 (E_RNA) where: Base-Base interactions energy: -458.470 where: short stacking energy: -179.219 Base-Backbone interact. energy: -0.003 local terms energy: -163.444777 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -624.888176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.888176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.141780 (E_RNA) where: Base-Base interactions energy: -467.501 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.001 local terms energy: -157.639735 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -618.992987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.992987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.639765 (E_RNA) where: Base-Base interactions energy: -463.742 where: short stacking energy: -182.865 Base-Backbone interact. energy: -0.814 local terms energy: -155.083251 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -614.687394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.687394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.944000 (E_RNA) where: Base-Base interactions energy: -459.546 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.001 local terms energy: -155.396391 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.135 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -557.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381510 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.506 local terms energy: -133.210489 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -40.792 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -596.859722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269137 (E_RNA) where: Base-Base interactions energy: -450.365 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.124 local terms energy: -146.780271 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.204 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: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -547.480816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.480816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748860 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -156.529 Base-Backbone interact. energy: 2.441 local terms energy: -136.332042 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -510.903820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.903820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278631 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -136.723 Base-Backbone interact. energy: -0.240 local terms energy: -127.605271 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -639.494870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.494870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.617319 (E_RNA) where: Base-Base interactions energy: -480.347 where: short stacking energy: -186.247 Base-Backbone interact. energy: -0.001 local terms energy: -159.269076 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -624.845645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.845645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.131510 (E_RNA) where: Base-Base interactions energy: -467.896 where: short stacking energy: -178.685 Base-Backbone interact. energy: -0.001 local terms energy: -157.234623 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -623.892093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.892093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.096276 (E_RNA) where: Base-Base interactions energy: -461.675 where: short stacking energy: -178.012 Base-Backbone interact. energy: -0.295 local terms energy: -162.428262 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -632.257759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.257759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.554818 (E_RNA) where: Base-Base interactions energy: -473.003 where: short stacking energy: -181.574 Base-Backbone interact. energy: -0.000 local terms energy: -159.924338 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -617.198338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.198338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.305100 (E_RNA) where: Base-Base interactions energy: -464.566 where: short stacking energy: -179.306 Base-Backbone interact. energy: -0.012 local terms energy: -152.727219 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -572.069114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.733519 (E_RNA) where: Base-Base interactions energy: -438.215 where: short stacking energy: -167.731 Base-Backbone interact. energy: 0.680 local terms energy: -135.199059 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -600.656032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124473 (E_RNA) where: Base-Base interactions energy: -452.578 where: short stacking energy: -170.795 Base-Backbone interact. energy: 0.176 local terms energy: -148.722334 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -595.742815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988011 (E_RNA) where: Base-Base interactions energy: -441.753 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.001 local terms energy: -154.234433 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.843 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: 181 Temperature: 1.300000 Total energy: -528.394619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.394619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833726 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.227 local terms energy: -120.655419 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -36.814 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: 181 Temperature: 1.350000 Total energy: -528.866096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.394401 (E_RNA) where: Base-Base interactions energy: -413.265 where: short stacking energy: -152.512 Base-Backbone interact. energy: 0.264 local terms energy: -118.393697 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -35.953 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -636.237195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.237195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.393693 (E_RNA) where: Base-Base interactions energy: -471.977 where: short stacking energy: -180.086 Base-Backbone interact. energy: -0.001 local terms energy: -164.415566 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -50.094 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: 182 Temperature: 0.950000 Total energy: -632.218858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.218858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.359646 (E_RNA) where: Base-Base interactions energy: -469.872 where: short stacking energy: -180.336 Base-Backbone interact. energy: -0.252 local terms energy: -162.235545 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -49.842 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -633.267793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.267793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.540337 (E_RNA) where: Base-Base interactions energy: -466.937 where: short stacking energy: -178.555 Base-Backbone interact. energy: -0.041 local terms energy: -166.562533 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -620.745337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.745337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.861439 (E_RNA) where: Base-Base interactions energy: -458.027 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.246 local terms energy: -162.906931 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -612.871420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.871420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.103573 (E_RNA) where: Base-Base interactions energy: -458.852 where: short stacking energy: -174.103 Base-Backbone interact. energy: -0.000 local terms energy: -154.251553 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -559.945644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431456 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.033 local terms energy: -133.445922 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -41.688 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -603.826295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248369 (E_RNA) where: Base-Base interactions energy: -452.047 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.000 local terms energy: -152.209716 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -590.270182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.767251 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.042 local terms energy: -148.984537 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -47.616 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -540.421515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.421515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.176994 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.405 local terms energy: -130.524038 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -528.443194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.774426 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.861 local terms energy: -123.349661 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -635.635932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.635932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.773840 (E_RNA) where: Base-Base interactions energy: -469.756 where: short stacking energy: -186.568 Base-Backbone interact. energy: -0.001 local terms energy: -166.017298 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -634.311729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.311729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.440505 (E_RNA) where: Base-Base interactions energy: -477.825 where: short stacking energy: -179.116 Base-Backbone interact. energy: -0.003 local terms energy: -157.597087 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -628.265749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.265749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.416347 (E_RNA) where: Base-Base interactions energy: -470.865 where: short stacking energy: -182.578 Base-Backbone interact. energy: -0.167 local terms energy: -157.384983 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.664 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -629.085122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.085122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.316784 (E_RNA) where: Base-Base interactions energy: -473.104 where: short stacking energy: -181.622 Base-Backbone interact. energy: -0.001 local terms energy: -156.212125 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -615.468178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.468178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.507474 (E_RNA) where: Base-Base interactions energy: -460.954 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.010 local terms energy: -154.543811 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.194 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -610.457912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.457912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618399 (E_RNA) where: Base-Base interactions energy: -455.785 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.211 local terms energy: -154.622520 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.701 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -571.646701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041436 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -164.730 Base-Backbone interact. energy: 1.462 local terms energy: -140.119999 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -41.843 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -595.178703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.178703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.305196 (E_RNA) where: Base-Base interactions energy: -446.912 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.021 local terms energy: -148.371969 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -526.506926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.506926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.299499 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.343 local terms energy: -128.916211 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -535.914086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.914086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.398793 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -149.543 Base-Backbone interact. energy: 0.968 local terms energy: -139.942674 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -637.433711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.433711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.794864 (E_RNA) where: Base-Base interactions energy: -466.643 where: short stacking energy: -177.503 Base-Backbone interact. energy: -0.000 local terms energy: -171.151656 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -633.402755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.402755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.689044 (E_RNA) where: Base-Base interactions energy: -470.457 where: short stacking energy: -180.223 Base-Backbone interact. energy: -0.075 local terms energy: -163.157935 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -626.638744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.638744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.754881 (E_RNA) where: Base-Base interactions energy: -469.516 where: short stacking energy: -184.117 Base-Backbone interact. energy: -0.002 local terms energy: -157.237614 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.043 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -618.626345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.626345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.682088 (E_RNA) where: Base-Base interactions energy: -473.261 where: short stacking energy: -181.331 Base-Backbone interact. energy: -0.002 local terms energy: -145.419163 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -49.427 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: 184 Temperature: 1.100000 Total energy: -616.707217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.707217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.864612 (E_RNA) where: Base-Base interactions energy: -457.243 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.001 local terms energy: -159.621334 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.347 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -607.849777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.849777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487325 (E_RNA) where: Base-Base interactions energy: -458.433 where: short stacking energy: -174.388 Base-Backbone interact. energy: -0.129 local terms energy: -152.584963 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -595.836385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.836385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296422 (E_RNA) where: Base-Base interactions energy: -453.358 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.157 local terms energy: -142.782162 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -570.418602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829880 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.385 local terms energy: -140.584356 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -536.212906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.212906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.311695 (E_RNA) where: Base-Base interactions energy: -399.411 where: short stacking energy: -149.259 Base-Backbone interact. energy: 0.070 local terms energy: -140.261018 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -524.352498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.352498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897807 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -150.208 Base-Backbone interact. energy: 3.431 local terms energy: -129.770497 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -38.846 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: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -645.995118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.995118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.021128 (E_RNA) where: Base-Base interactions energy: -472.099 where: short stacking energy: -182.904 Base-Backbone interact. energy: -0.615 local terms energy: -173.307005 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -627.316172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.316172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.361239 (E_RNA) where: Base-Base interactions energy: -472.667 where: short stacking energy: -187.361 Base-Backbone interact. energy: -0.002 local terms energy: -154.692302 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -629.097517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.097517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.470102 (E_RNA) where: Base-Base interactions energy: -467.200 where: short stacking energy: -181.742 Base-Backbone interact. energy: -0.588 local terms energy: -161.682253 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -615.675095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.675095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.793110 (E_RNA) where: Base-Base interactions energy: -458.228 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.041 local terms energy: -157.523921 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -45.590 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: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -609.447133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044052 (E_RNA) where: Base-Base interactions energy: -451.586 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.457718 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -624.743898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.743898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.921225 (E_RNA) where: Base-Base interactions energy: -456.013 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.002 local terms energy: -168.906301 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -606.293350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.293350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.402338 (E_RNA) where: Base-Base interactions energy: -451.262 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.001 local terms energy: -158.672837 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -552.073916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.176494 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.316 local terms energy: -138.854339 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -39.702 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -555.178862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769682 (E_RNA) where: Base-Base interactions energy: -422.303 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.162 local terms energy: -133.305084 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -513.739398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.739398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.969343 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -145.801 Base-Backbone interact. energy: 0.451 local terms energy: -131.914104 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -640.252304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.252304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.311825 (E_RNA) where: Base-Base interactions energy: -476.553 where: short stacking energy: -181.462 Base-Backbone interact. energy: -0.123 local terms energy: -163.636244 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -48.328 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: 186 Temperature: 0.950000 Total energy: -618.956068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.956068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.074448 (E_RNA) where: Base-Base interactions energy: -461.484 where: short stacking energy: -179.146 Base-Backbone interact. energy: -0.002 local terms energy: -157.587723 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -628.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.795710 (E_RNA) where: Base-Base interactions energy: -470.134 where: short stacking energy: -179.404 Base-Backbone interact. energy: -0.060 local terms energy: -158.602228 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -49.852 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: 186 Temperature: 1.050000 Total energy: -613.109650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.109650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.371298 (E_RNA) where: Base-Base interactions energy: -463.181 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.133 local terms energy: -150.056691 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.959 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: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -615.466943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.466943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.218945 (E_RNA) where: Base-Base interactions energy: -466.886 where: short stacking energy: -182.498 Base-Backbone interact. energy: -0.003 local terms energy: -149.925392 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -615.993340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.993340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.539847 (E_RNA) where: Base-Base interactions energy: -455.502 where: short stacking energy: -178.280 Base-Backbone interact. energy: -0.002 local terms energy: -161.035969 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -603.272130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.272130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606712 (E_RNA) where: Base-Base interactions energy: -445.860 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.824 local terms energy: -156.922059 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -550.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955137 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -154.074 Base-Backbone interact. energy: 2.217 local terms energy: -142.997851 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -538.396708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.396708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.083929 (E_RNA) where: Base-Base interactions energy: -398.515 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.286 local terms energy: -140.282760 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -39.534 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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -539.332592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.332592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.671634 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -149.861 Base-Backbone interact. energy: 2.102 local terms energy: -131.020150 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -39.597 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -639.825927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.825927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.031584 (E_RNA) where: Base-Base interactions energy: -472.378 where: short stacking energy: -180.972 Base-Backbone interact. energy: -0.000 local terms energy: -167.653474 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -51.426 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: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -625.327477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.327477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.410304 (E_RNA) where: Base-Base interactions energy: -471.345 where: short stacking energy: -179.963 Base-Backbone interact. energy: -0.002 local terms energy: -154.062998 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -622.889613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.889613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.092439 (E_RNA) where: Base-Base interactions energy: -463.094 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.008 local terms energy: -159.990308 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -611.320149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.999919 (E_RNA) where: Base-Base interactions energy: -452.466 where: short stacking energy: -178.574 Base-Backbone interact. energy: -0.710 local terms energy: -158.823779 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -608.127655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.127655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.256427 (E_RNA) where: Base-Base interactions energy: -455.523 where: short stacking energy: -177.941 Base-Backbone interact. energy: -0.947 local terms energy: -151.785837 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.201 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: 187 Temperature: 1.150000 Total energy: -614.772353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.772353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.908913 (E_RNA) where: Base-Base interactions energy: -463.756 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.001 local terms energy: -151.151921 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.796 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: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -604.746008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008198 (E_RNA) where: Base-Base interactions energy: -461.558 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.006 local terms energy: -143.679750 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -546.275125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.275125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.990321 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.659 local terms energy: -124.470700 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -543.496843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171999 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -161.765 Base-Backbone interact. energy: 6.909 local terms energy: -128.295513 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -570.116112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352340 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.036 local terms energy: -135.631509 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -631.748984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.748984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.813242 (E_RNA) where: Base-Base interactions energy: -467.148 where: short stacking energy: -178.981 Base-Backbone interact. energy: -0.000 local terms energy: -164.665014 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -638.643698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.643698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.878303 (E_RNA) where: Base-Base interactions energy: -467.267 where: short stacking energy: -183.405 Base-Backbone interact. energy: -0.000 local terms energy: -171.610945 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -619.815413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.815413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.029260 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -175.865 Base-Backbone interact. energy: -0.048 local terms energy: -163.745763 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -634.266598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.266598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.658899 (E_RNA) where: Base-Base interactions energy: -465.903 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.414 local terms energy: -168.341786 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -607.903475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.903475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169536 (E_RNA) where: Base-Base interactions energy: -459.289 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.003 local terms energy: -148.877217 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -607.925196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.925196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.502917 (E_RNA) where: Base-Base interactions energy: -461.725 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.003 local terms energy: -146.774735 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -49.306 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -608.575786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.575786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.865054 (E_RNA) where: Base-Base interactions energy: -455.961 where: short stacking energy: -179.168 Base-Backbone interact. energy: -0.216 local terms energy: -154.417075 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -549.365444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.365444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.194072 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -156.607 Base-Backbone interact. energy: -1.496 local terms energy: -127.763625 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -553.354719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689957 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.161 local terms energy: -124.192976 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -527.355277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.355277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.420479 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -147.007 Base-Backbone interact. energy: 0.111 local terms energy: -127.766783 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -630.816557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.816557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.009341 (E_RNA) where: Base-Base interactions energy: -466.517 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.054 local terms energy: -164.438601 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -632.360808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.360808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.554229 (E_RNA) where: Base-Base interactions energy: -469.853 where: short stacking energy: -181.345 Base-Backbone interact. energy: -0.122 local terms energy: -162.578969 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -639.326440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.326440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.342104 (E_RNA) where: Base-Base interactions energy: -477.911 where: short stacking energy: -180.165 Base-Backbone interact. energy: -0.041 local terms energy: -161.389516 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -615.487458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.487458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.759390 (E_RNA) where: Base-Base interactions energy: -470.554 where: short stacking energy: -181.724 Base-Backbone interact. energy: -0.156 local terms energy: -145.049078 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -607.767516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.767516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.820099 (E_RNA) where: Base-Base interactions energy: -455.420 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.038 local terms energy: -152.361289 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.371 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: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -607.930875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.172096 (E_RNA) where: Base-Base interactions energy: -456.342 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.002 local terms energy: -151.828476 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -48.647 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: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -604.487626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905862 (E_RNA) where: Base-Base interactions energy: -446.922 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.003 local terms energy: -157.981156 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -564.528579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.528579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749856 (E_RNA) where: Base-Base interactions energy: -421.281 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.008 local terms energy: -143.460515 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -41.495 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: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -545.052511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866638 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.578 local terms energy: -134.883611 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -529.538489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.538489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291309 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.509 local terms energy: -142.967034 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -647.515747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.515747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.585952 (E_RNA) where: Base-Base interactions energy: -481.799 where: short stacking energy: -186.169 Base-Backbone interact. energy: -0.709 local terms energy: -165.077796 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.474 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -625.992051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.992051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.379919 (E_RNA) where: Base-Base interactions energy: -462.467 where: short stacking energy: -176.945 Base-Backbone interact. energy: -0.024 local terms energy: -163.889489 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.814 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: 190 Temperature: 1.000000 Total energy: -619.438374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.438374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.695275 (E_RNA) where: Base-Base interactions energy: -467.055 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.583 local terms energy: -152.238729 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -617.813240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.813240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.055813 (E_RNA) where: Base-Base interactions energy: -457.686 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.002 local terms energy: -160.367571 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.159 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -612.486408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.486408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.665453 (E_RNA) where: Base-Base interactions energy: -468.571 where: short stacking energy: -182.730 Base-Backbone interact. energy: -0.289 local terms energy: -145.104452 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -601.608533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.608533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877075 (E_RNA) where: Base-Base interactions energy: -461.422 where: short stacking energy: -177.189 Base-Backbone interact. energy: -0.285 local terms energy: -140.170511 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -46.005 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -574.601922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.601922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869954 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.309 local terms energy: -141.905592 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -597.546534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.546534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699284 (E_RNA) where: Base-Base interactions energy: -452.655 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.045 local terms energy: -144.998932 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -538.048237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756498 (E_RNA) where: Base-Base interactions energy: -418.343 where: short stacking energy: -152.389 Base-Backbone interact. energy: 0.150 local terms energy: -124.563708 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -520.698480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.698480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.717984 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.780 local terms energy: -110.411464 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -650.123403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.123403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.222621 (E_RNA) where: Base-Base interactions energy: -481.949 where: short stacking energy: -186.032 Base-Backbone interact. energy: -0.002 local terms energy: -168.272235 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -627.551916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.551916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.790580 (E_RNA) where: Base-Base interactions energy: -471.436 where: short stacking energy: -178.561 Base-Backbone interact. energy: -0.132 local terms energy: -156.222162 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.880 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -622.915599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.915599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.346702 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -182.380 Base-Backbone interact. energy: -0.005 local terms energy: -158.043653 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -618.121921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.121921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.334245 (E_RNA) where: Base-Base interactions energy: -456.325 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.029 local terms energy: -161.980347 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -613.254534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.254534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.480919 (E_RNA) where: Base-Base interactions energy: -461.592 where: short stacking energy: -179.618 Base-Backbone interact. energy: -0.288 local terms energy: -151.601640 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -600.677789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.677789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870568 (E_RNA) where: Base-Base interactions energy: -455.884 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.125 local terms energy: -144.861435 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -584.462370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937800 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.001 local terms energy: -140.438755 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.354 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -546.717416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.717416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.992197 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -159.042 Base-Backbone interact. energy: 1.627 local terms energy: -126.858935 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -594.436126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601282 (E_RNA) where: Base-Base interactions energy: -451.744 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.123 local terms energy: -143.104678 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -530.397852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.397852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.678880 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -152.953 Base-Backbone interact. energy: 0.486 local terms energy: -130.045511 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -634.067497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.067497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.270079 (E_RNA) where: Base-Base interactions energy: -471.449 where: short stacking energy: -182.200 Base-Backbone interact. energy: -0.321 local terms energy: -162.500011 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -49.323 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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -642.041313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.041313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.041313 (E_RNA) where: Base-Base interactions energy: -486.147 where: short stacking energy: -186.754 Base-Backbone interact. energy: -0.002 local terms energy: -156.445234 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -623.664304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.664304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.206490 (E_RNA) where: Base-Base interactions energy: -455.840 where: short stacking energy: -176.891 Base-Backbone interact. energy: -0.395 local terms energy: -168.060175 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -626.494025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.494025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.669643 (E_RNA) where: Base-Base interactions energy: -475.543 where: short stacking energy: -184.569 Base-Backbone interact. energy: -0.319 local terms energy: -150.807807 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.643 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: 192 Temperature: 1.100000 Total energy: -619.853148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.853148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.099554 (E_RNA) where: Base-Base interactions energy: -459.983 where: short stacking energy: -181.973 Base-Backbone interact. energy: -0.040 local terms energy: -160.075745 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.497 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -607.351272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.732728 (E_RNA) where: Base-Base interactions energy: -458.666 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.001 local terms energy: -149.065633 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -560.189003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.096076 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.407 local terms energy: -132.500600 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -601.079657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431505 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.008 local terms energy: -142.103141 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -46.359 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -601.433982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619749 (E_RNA) where: Base-Base interactions energy: -459.179 where: short stacking energy: -184.500 Base-Backbone interact. energy: -0.004 local terms energy: -142.436428 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -49.537 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: 192 Temperature: 1.350000 Total energy: -518.881004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.881004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025491 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -159.560 Base-Backbone interact. energy: -1.151 local terms energy: -112.810463 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -635.791920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.791920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.892570 (E_RNA) where: Base-Base interactions energy: -473.763 where: short stacking energy: -182.991 Base-Backbone interact. energy: -0.004 local terms energy: -162.126028 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -624.653879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.653879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.835933 (E_RNA) where: Base-Base interactions energy: -471.629 where: short stacking energy: -182.909 Base-Backbone interact. energy: -0.007 local terms energy: -153.199815 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -47.640 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -626.681682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.681682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.230004 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -180.652 Base-Backbone interact. energy: -0.010 local terms energy: -164.638559 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -627.557723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.557723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727649 (E_RNA) where: Base-Base interactions energy: -463.723 where: short stacking energy: -178.412 Base-Backbone interact. energy: -0.044 local terms energy: -164.617753 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.170 (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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -616.720142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.720142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.777555 (E_RNA) where: Base-Base interactions energy: -458.751 where: short stacking energy: -177.244 Base-Backbone interact. energy: -0.003 local terms energy: -158.023381 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.127 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -610.701106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.701106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.342238 (E_RNA) where: Base-Base interactions energy: -459.341 where: short stacking energy: -178.192 Base-Backbone interact. energy: -0.165 local terms energy: -151.835699 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.942 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -557.303909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.303909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.623035 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -160.244 Base-Backbone interact. energy: 1.889 local terms energy: -142.006546 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -38.317 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -605.379579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.379579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898200 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.398 local terms energy: -154.270733 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -586.366884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.366884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587533 (E_RNA) where: Base-Base interactions energy: -447.415 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.008 local terms energy: -139.164529 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -544.055583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.169197 (E_RNA) where: Base-Base interactions energy: -411.980 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.439 local terms energy: -136.182626 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -637.867005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.867005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.969578 (E_RNA) where: Base-Base interactions energy: -466.871 where: short stacking energy: -177.527 Base-Backbone interact. energy: -0.003 local terms energy: -171.095245 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -634.614347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.614347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.749025 (E_RNA) where: Base-Base interactions energy: -470.523 where: short stacking energy: -179.191 Base-Backbone interact. energy: -0.002 local terms energy: -164.882202 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -625.868303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.868303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.354575 (E_RNA) where: Base-Base interactions energy: -470.422 where: short stacking energy: -181.525 Base-Backbone interact. energy: -0.001 local terms energy: -155.931660 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -609.298229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.298229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.724518 (E_RNA) where: Base-Base interactions energy: -461.546 where: short stacking energy: -178.388 Base-Backbone interact. energy: -0.298 local terms energy: -147.880396 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -616.213366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.213366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.505377 (E_RNA) where: Base-Base interactions energy: -464.800 where: short stacking energy: -180.391 Base-Backbone interact. energy: -0.005 local terms energy: -151.699765 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.876 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -608.847706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.847706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.186813 (E_RNA) where: Base-Base interactions energy: -450.384 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.672 local terms energy: -158.130654 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -602.132329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.395969 (E_RNA) where: Base-Base interactions energy: -456.349 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.281 local terms energy: -145.766375 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -552.478365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.733788 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -152.111 Base-Backbone interact. energy: 3.397 local terms energy: -138.564152 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -38.428 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -593.143239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403492 (E_RNA) where: Base-Base interactions energy: -453.655 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.412 local terms energy: -139.433673 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -529.993218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.546984 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -150.905 Base-Backbone interact. energy: -1.264 local terms energy: -116.604615 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -40.481 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -632.163919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.163919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.463761 (E_RNA) where: Base-Base interactions energy: -468.847 where: short stacking energy: -182.930 Base-Backbone interact. energy: -0.019 local terms energy: -163.596993 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.745 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -644.126526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.126526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.416335 (E_RNA) where: Base-Base interactions energy: -472.297 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.126 local terms energy: -171.994095 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -630.648542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.648542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.887748 (E_RNA) where: Base-Base interactions energy: -477.136 where: short stacking energy: -181.204 Base-Backbone interact. energy: -0.296 local terms energy: -153.455594 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -619.025802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.025802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.205713 (E_RNA) where: Base-Base interactions energy: -468.677 where: short stacking energy: -180.262 Base-Backbone interact. energy: -0.008 local terms energy: -150.521429 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.772 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -615.258776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.258776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.425733 (E_RNA) where: Base-Base interactions energy: -465.026 where: short stacking energy: -176.959 Base-Backbone interact. energy: -0.026 local terms energy: -150.373885 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -611.219551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.219551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.442159 (E_RNA) where: Base-Base interactions energy: -460.409 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.001 local terms energy: -151.032610 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -598.228554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869688 (E_RNA) where: Base-Base interactions energy: -454.630 where: short stacking energy: -178.799 Base-Backbone interact. energy: -0.130 local terms energy: -144.778600 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -610.187777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.187777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.615548 (E_RNA) where: Base-Base interactions energy: -464.872 where: short stacking energy: -174.344 Base-Backbone interact. energy: -0.289 local terms energy: -145.508769 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -537.725957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.725957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.012379 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.508 local terms energy: -138.235722 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -530.604482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.604482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915839 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.686 local terms energy: -129.187216 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -642.931860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.931860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.028387 (E_RNA) where: Base-Base interactions energy: -473.854 where: short stacking energy: -182.691 Base-Backbone interact. energy: -0.561 local terms energy: -168.835382 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -628.485642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.485642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.777857 (E_RNA) where: Base-Base interactions energy: -472.564 where: short stacking energy: -186.622 Base-Backbone interact. energy: -0.038 local terms energy: -156.175753 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -624.301381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.301381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.566466 (E_RNA) where: Base-Base interactions energy: -464.705 where: short stacking energy: -179.911 Base-Backbone interact. energy: -0.236 local terms energy: -159.624988 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -622.635630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.635630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.962037 (E_RNA) where: Base-Base interactions energy: -467.053 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.043 local terms energy: -156.356444 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -631.830059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.830059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.993167 (E_RNA) where: Base-Base interactions energy: -467.499 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.574 local terms energy: -163.919867 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -51.541 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -608.573393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080186 (E_RNA) where: Base-Base interactions energy: -458.137 where: short stacking energy: -174.405 Base-Backbone interact. energy: -0.000 local terms energy: -150.942973 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -602.961656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.343451 (E_RNA) where: Base-Base interactions energy: -456.953 where: short stacking energy: -177.352 Base-Backbone interact. energy: -0.487 local terms energy: -145.902797 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -586.084121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.084121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.209652 (E_RNA) where: Base-Base interactions energy: -447.045 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.000 local terms energy: -139.864181 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -548.441979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.655882 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -166.178 Base-Backbone interact. energy: 2.266 local terms energy: -118.070575 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -528.286601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.286601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.894002 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.727 local terms energy: -127.706678 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -640.601453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.601453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.657031 (E_RNA) where: Base-Base interactions energy: -480.611 where: short stacking energy: -184.382 Base-Backbone interact. energy: -0.000 local terms energy: -160.045767 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -633.512491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.512491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.798328 (E_RNA) where: Base-Base interactions energy: -472.468 where: short stacking energy: -181.084 Base-Backbone interact. energy: -0.125 local terms energy: -161.205078 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -620.863544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.863544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.011499 (E_RNA) where: Base-Base interactions energy: -465.298 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.122 local terms energy: -156.310592 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -616.471007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.471007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.907858 (E_RNA) where: Base-Base interactions energy: -467.936 where: short stacking energy: -178.844 Base-Backbone interact. energy: -0.001 local terms energy: -149.150891 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.437 (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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -612.015348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.015348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.319289 (E_RNA) where: Base-Base interactions energy: -458.802 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.042 local terms energy: -153.475155 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -613.448933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.448933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.526093 (E_RNA) where: Base-Base interactions energy: -468.929 where: short stacking energy: -179.684 Base-Backbone interact. energy: -0.001 local terms energy: -144.596342 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -600.602183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195191 (E_RNA) where: Base-Base interactions energy: -459.796 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.002 local terms energy: -141.396828 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -46.930 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -591.769525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165867 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.002 local terms energy: -152.392172 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -46.733 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -538.027493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.027493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.930788 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.812 local terms energy: -118.940946 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -522.665457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.866646 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.745 local terms energy: -124.929435 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -641.360060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.360060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.574910 (E_RNA) where: Base-Base interactions energy: -469.664 where: short stacking energy: -181.426 Base-Backbone interact. energy: -0.001 local terms energy: -171.909921 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -49.532 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -631.777920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.777920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.920942 (E_RNA) where: Base-Base interactions energy: -478.072 where: short stacking energy: -183.384 Base-Backbone interact. energy: -0.156 local terms energy: -153.692942 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -630.038687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.038687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.270361 (E_RNA) where: Base-Base interactions energy: -470.047 where: short stacking energy: -178.132 Base-Backbone interact. energy: -0.394 local terms energy: -159.828928 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.449 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -620.204433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.204433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.410163 (E_RNA) where: Base-Base interactions energy: -464.821 where: short stacking energy: -181.412 Base-Backbone interact. energy: -0.003 local terms energy: -156.828270 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -618.524526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.524526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.781993 (E_RNA) where: Base-Base interactions energy: -470.470 where: short stacking energy: -180.187 Base-Backbone interact. energy: -0.001 local terms energy: -149.244511 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -616.519475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.519475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.759293 (E_RNA) where: Base-Base interactions energy: -456.954 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.002 local terms energy: -159.803418 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.810 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -610.332529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.332529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.407560 (E_RNA) where: Base-Base interactions energy: -463.195 where: short stacking energy: -183.471 Base-Backbone interact. energy: -0.077 local terms energy: -147.204879 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -587.129825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.129825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747786 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.587 local terms energy: -149.157900 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -523.638418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.638418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.021200 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -153.449 Base-Backbone interact. energy: 3.289 local terms energy: -121.293626 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -538.448400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.448400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.485788 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.940 local terms energy: -135.447510 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -631.234668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.234668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.303343 (E_RNA) where: Base-Base interactions energy: -469.407 where: short stacking energy: -179.784 Base-Backbone interact. energy: 1.694 local terms energy: -163.589859 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.298 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: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -631.447733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.447733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.574669 (E_RNA) where: Base-Base interactions energy: -466.345 where: short stacking energy: -177.346 Base-Backbone interact. energy: -0.001 local terms energy: -165.228204 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -632.625772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.625772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.805549 (E_RNA) where: Base-Base interactions energy: -471.861 where: short stacking energy: -181.708 Base-Backbone interact. energy: -0.238 local terms energy: -161.099498 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -623.022524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.022524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.087801 (E_RNA) where: Base-Base interactions energy: -471.047 where: short stacking energy: -180.642 Base-Backbone interact. energy: -0.304 local terms energy: -151.736685 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.186 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: 199 Temperature: 1.100000 Total energy: -613.415608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.852403 (E_RNA) where: Base-Base interactions energy: -456.615 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.000 local terms energy: -158.363259 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -606.763155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211196 (E_RNA) where: Base-Base interactions energy: -453.773 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.575 local terms energy: -154.140850 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -605.003512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.219826 (E_RNA) where: Base-Base interactions energy: -453.744 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.007 local terms energy: -151.468697 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -592.455808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.455808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111675 (E_RNA) where: Base-Base interactions energy: -454.593 where: short stacking energy: -176.944 Base-Backbone interact. energy: -0.001 local terms energy: -139.075589 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -553.817957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.284277 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -158.873 Base-Backbone interact. energy: 0.750 local terms energy: -131.819307 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -522.220823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.710021 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -144.048 Base-Backbone interact. energy: 0.706 local terms energy: -137.592113 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -642.286715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.286715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.361112 (E_RNA) where: Base-Base interactions energy: -475.622 where: short stacking energy: -187.624 Base-Backbone interact. energy: -0.360 local terms energy: -166.379117 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -50.277 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -633.506237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.506237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.675640 (E_RNA) where: Base-Base interactions energy: -475.464 where: short stacking energy: -178.768 Base-Backbone interact. energy: -0.242 local terms energy: -157.969206 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.013 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -618.188486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.188486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.390802 (E_RNA) where: Base-Base interactions energy: -467.209 where: short stacking energy: -178.548 Base-Backbone interact. energy: -0.002 local terms energy: -151.180265 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -625.114193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.114193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.252812 (E_RNA) where: Base-Base interactions energy: -466.067 where: short stacking energy: -177.647 Base-Backbone interact. energy: -0.000 local terms energy: -159.490582 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -621.265794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.265794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.405178 (E_RNA) where: Base-Base interactions energy: -463.813 where: short stacking energy: -180.435 Base-Backbone interact. energy: -0.001 local terms energy: -158.184611 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -601.231371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422532 (E_RNA) where: Base-Base interactions energy: -456.410 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.413 local terms energy: -144.771187 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -603.701735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.986913 (E_RNA) where: Base-Base interactions energy: -453.874 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.664 local terms energy: -149.448419 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -49.043 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -592.394838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021259 (E_RNA) where: Base-Base interactions energy: -444.950 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.312 local terms energy: -147.760221 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -540.343805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876619 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -150.447 Base-Backbone interact. energy: 1.064 local terms energy: -140.646594 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -524.369809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.038899 (E_RNA) where: Base-Base interactions energy: -399.666 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.187 local terms energy: -128.116848 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -645.109921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.109921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.236076 (E_RNA) where: Base-Base interactions energy: -485.971 where: short stacking energy: -189.520 Base-Backbone interact. energy: -0.001 local terms energy: -159.669428 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -636.320877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.320877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.773283 (E_RNA) where: Base-Base interactions energy: -474.693 where: short stacking energy: -184.984 Base-Backbone interact. energy: -0.242 local terms energy: -161.837591 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -625.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.983958 (E_RNA) where: Base-Base interactions energy: -463.288 where: short stacking energy: -176.802 Base-Backbone interact. energy: -0.009 local terms energy: -162.981075 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.112 (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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -627.280263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.280263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.715854 (E_RNA) where: Base-Base interactions energy: -462.278 where: short stacking energy: -183.314 Base-Backbone interact. energy: -0.041 local terms energy: -165.396472 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.342 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: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -622.037373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.037373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257571 (E_RNA) where: Base-Base interactions energy: -467.742 where: short stacking energy: -178.500 Base-Backbone interact. energy: -0.015 local terms energy: -157.247842 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -604.535866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967438 (E_RNA) where: Base-Base interactions energy: -457.732 where: short stacking energy: -176.764 Base-Backbone interact. energy: -0.001 local terms energy: -147.234920 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -609.144647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.476613 (E_RNA) where: Base-Base interactions energy: -454.244 where: short stacking energy: -175.637 Base-Backbone interact. energy: -0.001 local terms energy: -155.230966 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -599.014323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391773 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.239 local terms energy: -153.362387 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -545.549691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613870 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.332 local terms energy: -131.289470 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -548.089514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.089514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812997 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -158.538 Base-Backbone interact. energy: 0.572 local terms energy: -139.410501 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -40.338 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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -647.716402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.716402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.806315 (E_RNA) where: Base-Base interactions energy: -478.441 where: short stacking energy: -182.561 Base-Backbone interact. energy: -0.122 local terms energy: -169.243424 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -636.396739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.396739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.470268 (E_RNA) where: Base-Base interactions energy: -476.072 where: short stacking energy: -179.088 Base-Backbone interact. energy: -0.123 local terms energy: -160.275904 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.592 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -635.224897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.224897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.391448 (E_RNA) where: Base-Base interactions energy: -470.156 where: short stacking energy: -180.032 Base-Backbone interact. energy: -0.002 local terms energy: -165.233274 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -50.645 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -621.293578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.293578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.632870 (E_RNA) where: Base-Base interactions energy: -465.291 where: short stacking energy: -182.496 Base-Backbone interact. energy: -0.000 local terms energy: -156.424384 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -612.816409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.816409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.984554 (E_RNA) where: Base-Base interactions energy: -455.445 where: short stacking energy: -179.275 Base-Backbone interact. energy: -0.125 local terms energy: -157.414467 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.845 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -606.551650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.551650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850879 (E_RNA) where: Base-Base interactions energy: -457.905 where: short stacking energy: -179.491 Base-Backbone interact. energy: -0.402 local terms energy: -150.050481 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -609.652145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.652145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.163119 (E_RNA) where: Base-Base interactions energy: -455.686 where: short stacking energy: -175.747 Base-Backbone interact. energy: -0.123 local terms energy: -154.354094 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -586.692744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976339 (E_RNA) where: Base-Base interactions energy: -451.858 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.002 local terms energy: -135.116711 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -540.819938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.532444 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -160.834 Base-Backbone interact. energy: -1.299 local terms energy: -123.645299 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -40.907 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -529.084682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.084682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.912323 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.680 local terms energy: -140.515891 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -643.039662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.039662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.141556 (E_RNA) where: Base-Base interactions energy: -468.733 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.001 local terms energy: -174.407398 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -641.713609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.713609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.771705 (E_RNA) where: Base-Base interactions energy: -480.419 where: short stacking energy: -184.600 Base-Backbone interact. energy: -0.001 local terms energy: -162.394509 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -634.976915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.976915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.068879 (E_RNA) where: Base-Base interactions energy: -472.348 where: short stacking energy: -182.421 Base-Backbone interact. energy: -0.196 local terms energy: -162.525565 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -625.383726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.383726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.704554 (E_RNA) where: Base-Base interactions energy: -474.836 where: short stacking energy: -182.378 Base-Backbone interact. energy: -0.157 local terms energy: -150.711261 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.309 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -620.204285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.204285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599622 (E_RNA) where: Base-Base interactions energy: -456.412 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.001 local terms energy: -164.186407 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -610.801216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.801216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078680 (E_RNA) where: Base-Base interactions energy: -468.315 where: short stacking energy: -182.148 Base-Backbone interact. energy: -0.002 local terms energy: -142.803561 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -597.022656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.095517 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.041 local terms energy: -152.283286 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -52.349 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: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -606.790464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.790464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259258 (E_RNA) where: Base-Base interactions energy: -461.513 where: short stacking energy: -181.312 Base-Backbone interact. energy: -0.292 local terms energy: -145.454754 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.881 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -542.930941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.751892 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -164.543 Base-Backbone interact. energy: 1.575 local terms energy: -128.767112 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -536.377906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.267850 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -150.168 Base-Backbone interact. energy: 0.361 local terms energy: -134.597295 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -38.163 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -646.856944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.856944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.069710 (E_RNA) where: Base-Base interactions energy: -475.739 where: short stacking energy: -181.741 Base-Backbone interact. energy: -0.001 local terms energy: -172.727188 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.213 (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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -640.213306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.213306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.379051 (E_RNA) where: Base-Base interactions energy: -474.426 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.000 local terms energy: -166.055011 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -638.594336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.594336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.699613 (E_RNA) where: Base-Base interactions energy: -478.264 where: short stacking energy: -179.642 Base-Backbone interact. energy: -0.158 local terms energy: -160.277899 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -625.378367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.378367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.444632 (E_RNA) where: Base-Base interactions energy: -464.799 where: short stacking energy: -178.615 Base-Backbone interact. energy: -0.298 local terms energy: -160.348307 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.639 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: 204 Temperature: 1.100000 Total energy: -622.283016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.283016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.441484 (E_RNA) where: Base-Base interactions energy: -468.533 where: short stacking energy: -182.657 Base-Backbone interact. energy: -0.125 local terms energy: -153.783561 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.815 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -613.243488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.243488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.517055 (E_RNA) where: Base-Base interactions energy: -457.750 where: short stacking energy: -174.419 Base-Backbone interact. energy: -0.005 local terms energy: -155.761282 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -601.159531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.159531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567752 (E_RNA) where: Base-Base interactions energy: -450.372 where: short stacking energy: -176.827 Base-Backbone interact. energy: -0.001 local terms energy: -151.195169 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -592.099039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239245 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -174.573 Base-Backbone interact. energy: 1.010 local terms energy: -150.308210 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -546.404732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624278 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -151.985 Base-Backbone interact. energy: -1.182 local terms energy: -134.479742 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -532.793241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.793241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.411849 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -158.977 Base-Backbone interact. energy: 1.694 local terms energy: -127.156736 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -39.637 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: 205 Temperature: 0.900000 Total energy: -640.995996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.995996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.354074 (E_RNA) where: Base-Base interactions energy: -480.113 where: short stacking energy: -190.974 Base-Backbone interact. energy: -0.157 local terms energy: -161.337132 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -635.756169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.756169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.841586 (E_RNA) where: Base-Base interactions energy: -473.579 where: short stacking energy: -185.852 Base-Backbone interact. energy: -0.006 local terms energy: -162.256500 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -629.073703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.073703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.220933 (E_RNA) where: Base-Base interactions energy: -466.257 where: short stacking energy: -184.244 Base-Backbone interact. energy: -0.868 local terms energy: -162.096415 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -619.955947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.955947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.653991 (E_RNA) where: Base-Base interactions energy: -457.269 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.254 local terms energy: -163.130446 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.507 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: 205 Temperature: 1.100000 Total energy: -619.037167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.037167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.191031 (E_RNA) where: Base-Base interactions energy: -471.723 where: short stacking energy: -179.835 Base-Backbone interact. energy: -0.571 local terms energy: -147.245302 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -615.920648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.920648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.099941 (E_RNA) where: Base-Base interactions energy: -457.914 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.004 local terms energy: -158.376548 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -608.677089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.677089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.271240 (E_RNA) where: Base-Base interactions energy: -452.908 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.002 local terms energy: -156.360894 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -564.683223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.292186 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -164.917 Base-Backbone interact. energy: -1.229 local terms energy: -137.019189 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -591.834412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207417 (E_RNA) where: Base-Base interactions energy: -455.534 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.212 local terms energy: -136.796545 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -534.554363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.554363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.189184 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -161.604 Base-Backbone interact. energy: 4.667 local terms energy: -124.652980 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 4.635 (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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -644.642117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.642117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.909721 (E_RNA) where: Base-Base interactions energy: -481.246 where: short stacking energy: -187.231 Base-Backbone interact. energy: -0.083 local terms energy: -163.842879 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -628.797867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.797867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.215367 (E_RNA) where: Base-Base interactions energy: -480.772 where: short stacking energy: -187.265 Base-Backbone interact. energy: -0.001 local terms energy: -148.607978 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -624.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.068918 (E_RNA) where: Base-Base interactions energy: -469.744 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.104 local terms energy: -155.221367 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -626.969058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.969058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.123058 (E_RNA) where: Base-Base interactions energy: -468.616 where: short stacking energy: -178.466 Base-Backbone interact. energy: -0.122 local terms energy: -158.384650 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -608.756789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.756789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080463 (E_RNA) where: Base-Base interactions energy: -466.613 where: short stacking energy: -177.125 Base-Backbone interact. energy: -0.001 local terms energy: -142.466336 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -602.123190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534887 (E_RNA) where: Base-Base interactions energy: -444.674 where: short stacking energy: -177.031 Base-Backbone interact. energy: -0.987 local terms energy: -157.049995 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -606.181726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.181726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584413 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.010 local terms energy: -159.526822 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -557.908070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.908070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.495501 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -164.228 Base-Backbone interact. energy: 0.238 local terms energy: -134.313956 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -42.925 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -541.582416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962099 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.568 local terms energy: -143.208418 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -582.808332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082162 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.598 local terms energy: -143.495748 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -643.566613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.566613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.805621 (E_RNA) where: Base-Base interactions energy: -479.407 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.004 local terms energy: -165.267930 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -641.335177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.335177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.584554 (E_RNA) where: Base-Base interactions energy: -473.088 where: short stacking energy: -182.677 Base-Backbone interact. energy: -0.057 local terms energy: -170.133998 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -629.032444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.032444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.076455 (E_RNA) where: Base-Base interactions energy: -472.824 where: short stacking energy: -178.776 Base-Backbone interact. energy: -0.156 local terms energy: -157.342331 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -622.193154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.193154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.500424 (E_RNA) where: Base-Base interactions energy: -462.835 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.280 local terms energy: -160.106503 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -602.742506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.742506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.005715 (E_RNA) where: Base-Base interactions energy: -456.469 where: short stacking energy: -179.384 Base-Backbone interact. energy: -0.003 local terms energy: -146.533813 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -612.330966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.474041 (E_RNA) where: Base-Base interactions energy: -466.400 where: short stacking energy: -177.954 Base-Backbone interact. energy: -0.004 local terms energy: -146.069944 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -587.531380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121040 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.004 local terms energy: -145.917998 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -544.978472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003829 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.133 local terms energy: -134.421342 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -551.849749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.764971 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.074 local terms energy: -133.576254 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -562.766580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.766580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071746 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.002 local terms energy: -129.692919 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -642.451227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.451227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.595457 (E_RNA) where: Base-Base interactions energy: -477.570 where: short stacking energy: -187.567 Base-Backbone interact. energy: -0.043 local terms energy: -164.982554 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -634.759971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.759971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.871236 (E_RNA) where: Base-Base interactions energy: -469.737 where: short stacking energy: -180.552 Base-Backbone interact. energy: -0.004 local terms energy: -166.795510 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -626.869711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.869711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.975276 (E_RNA) where: Base-Base interactions energy: -470.378 where: short stacking energy: -176.540 Base-Backbone interact. energy: -0.162 local terms energy: -157.746947 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -621.432029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.432029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.634959 (E_RNA) where: Base-Base interactions energy: -468.832 where: short stacking energy: -179.056 Base-Backbone interact. energy: -0.692 local terms energy: -152.484197 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -611.512468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891624 (E_RNA) where: Base-Base interactions energy: -461.760 where: short stacking energy: -179.775 Base-Backbone interact. energy: -0.043 local terms energy: -150.088974 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -611.794818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.794818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.945389 (E_RNA) where: Base-Base interactions energy: -458.816 where: short stacking energy: -178.246 Base-Backbone interact. energy: -0.002 local terms energy: -153.127029 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -48.645 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -598.903438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.903438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.510703 (E_RNA) where: Base-Base interactions energy: -453.696 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.575 local terms energy: -147.896932 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -554.675121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.675121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229276 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.129 local terms energy: -127.251221 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -570.792389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305456 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.005 local terms energy: -150.905781 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -523.967207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.967207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.349412 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -156.391 Base-Backbone interact. energy: 2.836 local terms energy: -119.357645 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -652.292781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.292781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.396056 (E_RNA) where: Base-Base interactions energy: -484.435 where: short stacking energy: -182.592 Base-Backbone interact. energy: -0.004 local terms energy: -167.956842 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -636.609430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.609430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.728113 (E_RNA) where: Base-Base interactions energy: -469.910 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.011 local terms energy: -168.975289 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -637.368626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.368626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.374834 (E_RNA) where: Base-Base interactions energy: -476.275 where: short stacking energy: -186.190 Base-Backbone interact. energy: -0.000 local terms energy: -161.099077 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.167 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: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -618.783292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.783292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.897544 (E_RNA) where: Base-Base interactions energy: -468.864 where: short stacking energy: -177.871 Base-Backbone interact. energy: -0.000 local terms energy: -150.033505 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -612.258944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.258944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.306420 (E_RNA) where: Base-Base interactions energy: -463.328 where: short stacking energy: -178.064 Base-Backbone interact. energy: -0.001 local terms energy: -148.977132 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.318 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -595.654686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992827 (E_RNA) where: Base-Base interactions energy: -452.536 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.002 local terms energy: -145.026514 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -599.583097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.583097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149577 (E_RNA) where: Base-Base interactions energy: -451.548 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.293 local terms energy: -148.309272 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -590.720197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.910112 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.265 local terms energy: -141.086013 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -45.934 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -552.683466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396146 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.431 local terms energy: -138.599147 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.592 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -530.400405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.400405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.765690 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.789 local terms energy: -127.730732 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.046 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -646.024502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.024502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.458971 (E_RNA) where: Base-Base interactions energy: -478.276 where: short stacking energy: -182.937 Base-Backbone interact. energy: -0.320 local terms energy: -167.862991 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -53.023 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -641.723528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.723528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.990302 (E_RNA) where: Base-Base interactions energy: -481.046 where: short stacking energy: -188.903 Base-Backbone interact. energy: -0.076 local terms energy: -160.867851 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -52.078 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -632.174853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.174853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.315816 (E_RNA) where: Base-Base interactions energy: -474.692 where: short stacking energy: -181.923 Base-Backbone interact. energy: -0.001 local terms energy: -157.623001 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.389 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -621.171852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.171852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.314647 (E_RNA) where: Base-Base interactions energy: -470.828 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.001 local terms energy: -151.520768 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -605.374190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440160 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.002 local terms energy: -156.615327 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.152 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -612.838413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.090806 (E_RNA) where: Base-Base interactions energy: -458.380 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.000 local terms energy: -154.710217 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.628 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: 210 Temperature: 1.200000 Total energy: -591.128772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378410 (E_RNA) where: Base-Base interactions energy: -450.583 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.006 local terms energy: -142.413007 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -588.122967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.644016 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.002 local terms energy: -146.103947 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -549.950866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.768873 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -160.915 Base-Backbone interact. energy: 0.199 local terms energy: -122.189604 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -508.408993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.408993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.740288 (E_RNA) where: Base-Base interactions energy: -395.130 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.718 local terms energy: -117.892407 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -648.638213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.638213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.992934 (E_RNA) where: Base-Base interactions energy: -481.809 where: short stacking energy: -185.621 Base-Backbone interact. energy: -0.291 local terms energy: -166.892216 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.011 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -634.118258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.118258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.140355 (E_RNA) where: Base-Base interactions energy: -475.922 where: short stacking energy: -184.651 Base-Backbone interact. energy: -0.006 local terms energy: -158.211746 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.965 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -628.461252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.461252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.716545 (E_RNA) where: Base-Base interactions energy: -460.055 where: short stacking energy: -174.487 Base-Backbone interact. energy: -0.157 local terms energy: -168.503961 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.614 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -630.764947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.764947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.054048 (E_RNA) where: Base-Base interactions energy: -470.176 where: short stacking energy: -182.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.306143 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -606.306502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.565090 (E_RNA) where: Base-Base interactions energy: -456.975 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.158 local terms energy: -149.776172 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -603.275828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.275828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515505 (E_RNA) where: Base-Base interactions energy: -458.580 where: short stacking energy: -185.805 Base-Backbone interact. energy: -0.001 local terms energy: -146.615959 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -594.707513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031004 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -174.237 Base-Backbone interact. energy: -0.000 local terms energy: -153.937399 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -596.638351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.638351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.149635 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.126 local terms energy: -145.933875 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.511 (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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -557.869661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.441508 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.056 local terms energy: -128.050315 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -39.673 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -526.127316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.127316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.476078 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -154.585 Base-Backbone interact. energy: -1.712 local terms energy: -117.688327 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -644.576233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.576233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.640799 (E_RNA) where: Base-Base interactions energy: -478.317 where: short stacking energy: -177.808 Base-Backbone interact. energy: -0.122 local terms energy: -166.201034 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -640.665197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.665197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.921611 (E_RNA) where: Base-Base interactions energy: -476.143 where: short stacking energy: -184.171 Base-Backbone interact. energy: -0.042 local terms energy: -165.601787 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -632.476925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.476925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.197261 (E_RNA) where: Base-Base interactions energy: -475.633 where: short stacking energy: -180.518 Base-Backbone interact. energy: -0.006 local terms energy: -157.558145 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -48.995 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -619.899683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.899683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.092116 (E_RNA) where: Base-Base interactions energy: -459.642 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.000 local terms energy: -161.158548 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -617.500005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.500005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.689337 (E_RNA) where: Base-Base interactions energy: -464.916 where: short stacking energy: -181.490 Base-Backbone interact. energy: -0.001 local terms energy: -153.409338 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -608.290946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668346 (E_RNA) where: Base-Base interactions energy: -451.835 where: short stacking energy: -175.359 Base-Backbone interact. energy: -0.003 local terms energy: -157.465147 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -607.399087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.399087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.882550 (E_RNA) where: Base-Base interactions energy: -455.597 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.001 local terms energy: -152.283894 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.497 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -601.659597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883688 (E_RNA) where: Base-Base interactions energy: -453.232 where: short stacking energy: -176.174 Base-Backbone interact. energy: -0.004 local terms energy: -148.647549 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -535.478211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151360 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.040 local terms energy: -131.509923 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -530.248219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.248219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.781953 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -148.921 Base-Backbone interact. energy: -1.051 local terms energy: -131.353654 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -642.485589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.485589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.671845 (E_RNA) where: Base-Base interactions energy: -477.101 where: short stacking energy: -185.155 Base-Backbone interact. energy: -0.008 local terms energy: -165.562855 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -631.620424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.620424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.858013 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -184.066 Base-Backbone interact. energy: -0.004 local terms energy: -161.699067 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -631.390884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.390884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.633227 (E_RNA) where: Base-Base interactions energy: -464.394 where: short stacking energy: -180.156 Base-Backbone interact. energy: -0.001 local terms energy: -167.510970 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -623.441081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.441081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.022900 (E_RNA) where: Base-Base interactions energy: -454.343 where: short stacking energy: -179.979 Base-Backbone interact. energy: -0.001 local terms energy: -170.170210 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.582 (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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -610.029339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.284099 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -176.873 Base-Backbone interact. energy: -0.124 local terms energy: -161.136825 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -606.467371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697256 (E_RNA) where: Base-Base interactions energy: -456.835 where: short stacking energy: -174.522 Base-Backbone interact. energy: -0.041 local terms energy: -149.821607 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.750 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -594.775039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.775039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954041 (E_RNA) where: Base-Base interactions energy: -443.703 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.002 local terms energy: -151.248764 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -546.517490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.517490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.466753 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.031 local terms energy: -141.077270 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 1.949 (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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -581.287642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.287642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474075 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.240 local terms energy: -141.945936 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -49.046 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -538.476510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979282 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.449 local terms energy: -131.384277 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -641.469817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.469817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.898326 (E_RNA) where: Base-Base interactions energy: -477.742 where: short stacking energy: -183.969 Base-Backbone interact. energy: -0.003 local terms energy: -164.153326 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -48.242 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -633.634205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.634205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.935326 (E_RNA) where: Base-Base interactions energy: -466.968 where: short stacking energy: -178.694 Base-Backbone interact. energy: -0.000 local terms energy: -166.966741 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -51.383 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: 214 Temperature: 1.000000 Total energy: -628.756094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.756094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.869702 (E_RNA) where: Base-Base interactions energy: -470.548 where: short stacking energy: -178.117 Base-Backbone interact. energy: -0.000 local terms energy: -158.373010 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -629.548246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.548246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.969652 (E_RNA) where: Base-Base interactions energy: -471.520 where: short stacking energy: -183.126 Base-Backbone interact. energy: -0.002 local terms energy: -158.448444 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -612.168349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.168349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.621767 (E_RNA) where: Base-Base interactions energy: -459.583 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.001 local terms energy: -153.037830 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -612.444572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.444572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.541822 (E_RNA) where: Base-Base interactions energy: -459.546 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.005 local terms energy: -152.991347 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -51.049 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -598.710619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738656 (E_RNA) where: Base-Base interactions energy: -450.986 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.001 local terms energy: -147.751263 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -48.578 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -545.014490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.014490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.070176 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.631 local terms energy: -124.771100 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -37.716 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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -541.190836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.190836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.613427 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.429 local terms energy: -124.797128 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -41.517 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -575.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281900 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.006 local terms energy: -136.647843 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -47.051 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -640.780434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.780434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.903775 (E_RNA) where: Base-Base interactions energy: -475.878 where: short stacking energy: -186.209 Base-Backbone interact. energy: -0.022 local terms energy: -165.003674 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.102 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -640.861892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.861892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.249293 (E_RNA) where: Base-Base interactions energy: -476.162 where: short stacking energy: -184.885 Base-Backbone interact. energy: -0.001 local terms energy: -165.086878 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -633.173604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.173604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.508896 (E_RNA) where: Base-Base interactions energy: -476.652 where: short stacking energy: -184.718 Base-Backbone interact. energy: -0.000 local terms energy: -156.857123 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -622.412784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.412784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.797905 (E_RNA) where: Base-Base interactions energy: -462.707 where: short stacking energy: -181.126 Base-Backbone interact. energy: -0.007 local terms energy: -160.084786 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -610.510591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.510591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.640845 (E_RNA) where: Base-Base interactions energy: -463.788 where: short stacking energy: -179.126 Base-Backbone interact. energy: -0.001 local terms energy: -146.851605 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.419 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -616.439471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.439471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.742119 (E_RNA) where: Base-Base interactions energy: -469.877 where: short stacking energy: -177.961 Base-Backbone interact. energy: -0.044 local terms energy: -146.975134 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -580.247919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.247919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762108 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.002 local terms energy: -140.613918 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -549.066999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372131 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -146.393 Base-Backbone interact. energy: 0.883 local terms energy: -132.193023 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -550.863016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.354941 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -152.769 Base-Backbone interact. energy: -1.311 local terms energy: -138.195150 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -568.870130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.150779 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -173.353 Base-Backbone interact. energy: 0.067 local terms energy: -127.656973 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -652.244985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.244985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.372355 (E_RNA) where: Base-Base interactions energy: -476.168 where: short stacking energy: -186.107 Base-Backbone interact. energy: -0.003 local terms energy: -176.201489 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -52.492 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: 216 Temperature: 0.950000 Total energy: -632.662390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.662390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.830895 (E_RNA) where: Base-Base interactions energy: -471.102 where: short stacking energy: -183.737 Base-Backbone interact. energy: -0.286 local terms energy: -161.442445 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -625.025265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.025265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.435318 (E_RNA) where: Base-Base interactions energy: -470.045 where: short stacking energy: -184.279 Base-Backbone interact. energy: -0.588 local terms energy: -154.802114 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -614.463346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.779434 (E_RNA) where: Base-Base interactions energy: -465.364 where: short stacking energy: -179.902 Base-Backbone interact. energy: 2.945 local terms energy: -152.360879 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.019 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -617.068417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.068417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.424577 (E_RNA) where: Base-Base interactions energy: -469.249 where: short stacking energy: -180.677 Base-Backbone interact. energy: -0.001 local terms energy: -148.174201 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -606.686651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.686651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.068324 (E_RNA) where: Base-Base interactions energy: -460.205 where: short stacking energy: -178.216 Base-Backbone interact. energy: -0.043 local terms energy: -146.820464 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -45.436 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: 216 Temperature: 1.200000 Total energy: -563.290641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986441 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.236 local terms energy: -132.713814 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -587.753811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.753811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654527 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.003 local terms energy: -150.726273 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -575.632312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.769769 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.060 local terms energy: -138.025797 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.392 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: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -536.251651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.251651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.042075 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.502 local terms energy: -122.997794 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -647.103479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.103479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.290242 (E_RNA) where: Base-Base interactions energy: -472.532 where: short stacking energy: -180.777 Base-Backbone interact. energy: -0.005 local terms energy: -174.753910 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -644.604904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.604904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.807547 (E_RNA) where: Base-Base interactions energy: -477.358 where: short stacking energy: -183.463 Base-Backbone interact. energy: -0.242 local terms energy: -167.207331 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -634.156567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.156567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.244157 (E_RNA) where: Base-Base interactions energy: -477.873 where: short stacking energy: -186.082 Base-Backbone interact. energy: -0.041 local terms energy: -156.330346 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -47.866 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: 217 Temperature: 1.050000 Total energy: -613.224423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.224423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.626287 (E_RNA) where: Base-Base interactions energy: -462.417 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.239 local terms energy: -150.970573 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -608.789975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023362 (E_RNA) where: Base-Base interactions energy: -458.882 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.001 local terms energy: -150.141331 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.796 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -605.364231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.364231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.856423 (E_RNA) where: Base-Base interactions energy: -456.471 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.239 local terms energy: -149.146116 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.989 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -551.001520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.563594 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -147.385 Base-Backbone interact. energy: 0.456 local terms energy: -143.410547 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -593.960540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176791 (E_RNA) where: Base-Base interactions energy: -446.441 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.744 local terms energy: -148.470173 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -578.889934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.889934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659344 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -171.430 Base-Backbone interact. energy: 0.022 local terms energy: -133.758972 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -47.300 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: 217 Temperature: 1.350000 Total energy: -526.722146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.722146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.545383 (E_RNA) where: Base-Base interactions energy: -392.071 where: short stacking energy: -154.126 Base-Backbone interact. energy: 3.348 local terms energy: -138.864462 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -647.906573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.906573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.994952 (E_RNA) where: Base-Base interactions energy: -483.061 where: short stacking energy: -189.942 Base-Backbone interact. energy: -0.402 local terms energy: -164.532349 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.843 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -635.264090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.264090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.489370 (E_RNA) where: Base-Base interactions energy: -479.078 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.025 local terms energy: -157.524009 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -622.356890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.356890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.433159 (E_RNA) where: Base-Base interactions energy: -466.810 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.244 local terms energy: -155.379115 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -48.479 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: 218 Temperature: 1.050000 Total energy: -624.769027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.769027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.956331 (E_RNA) where: Base-Base interactions energy: -479.653 where: short stacking energy: -188.266 Base-Backbone interact. energy: -0.004 local terms energy: -145.300058 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.843 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: 218 Temperature: 1.100000 Total energy: -620.419244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.419244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.838231 (E_RNA) where: Base-Base interactions energy: -465.538 where: short stacking energy: -178.106 Base-Backbone interact. energy: -0.159 local terms energy: -155.141376 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.323 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -604.437437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.888823 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.014 local terms energy: -157.439080 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -592.727115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.533839 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.042 local terms energy: -154.028430 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -561.825785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336369 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -156.311 Base-Backbone interact. energy: 0.651 local terms energy: -142.413723 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -600.278501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.841102 (E_RNA) where: Base-Base interactions energy: -457.975 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.019 local terms energy: -142.846789 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -543.904803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384005 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.132 local terms energy: -130.084010 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -639.921869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.921869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.132112 (E_RNA) where: Base-Base interactions energy: -478.837 where: short stacking energy: -186.368 Base-Backbone interact. energy: -0.092 local terms energy: -161.202800 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -49.584 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -628.358228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.358228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.547767 (E_RNA) where: Base-Base interactions energy: -471.470 where: short stacking energy: -184.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.699662 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -619.925635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.925635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.254876 (E_RNA) where: Base-Base interactions energy: -459.213 where: short stacking energy: -179.023 Base-Backbone interact. energy: -0.163 local terms energy: -160.878639 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -636.130361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.130361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.247181 (E_RNA) where: Base-Base interactions energy: -476.287 where: short stacking energy: -183.092 Base-Backbone interact. energy: -0.000 local terms energy: -159.959738 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.283 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -618.083930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.083930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.540138 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -178.410 Base-Backbone interact. energy: -0.083 local terms energy: -156.213385 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -605.010888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.010888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176685 (E_RNA) where: Base-Base interactions energy: -452.627 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.010 local terms energy: -154.286969 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -601.070315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.070315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137695 (E_RNA) where: Base-Base interactions energy: -452.886 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.004 local terms energy: -148.247562 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.875 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -595.988921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257048 (E_RNA) where: Base-Base interactions energy: -452.488 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.005 local terms energy: -143.763914 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -45.799 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: 219 Temperature: 1.300000 Total energy: -548.603656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289664 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -150.039 Base-Backbone interact. energy: 1.608 local terms energy: -130.683807 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -531.656886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.656886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.431269 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -150.377 Base-Backbone interact. energy: 0.575 local terms energy: -128.877324 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -38.404 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -642.179423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.179423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.390600 (E_RNA) where: Base-Base interactions energy: -486.470 where: short stacking energy: -187.510 Base-Backbone interact. energy: -0.001 local terms energy: -156.262705 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -640.121668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.121668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.178316 (E_RNA) where: Base-Base interactions energy: -480.592 where: short stacking energy: -184.290 Base-Backbone interact. energy: -0.000 local terms energy: -159.586147 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -631.766125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.766125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.997586 (E_RNA) where: Base-Base interactions energy: -480.167 where: short stacking energy: -186.703 Base-Backbone interact. energy: -0.001 local terms energy: -151.829466 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.833 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -605.563229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.563229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650871 (E_RNA) where: Base-Base interactions energy: -453.083 where: short stacking energy: -175.726 Base-Backbone interact. energy: -1.158 local terms energy: -151.409053 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -618.518392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.518392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.561441 (E_RNA) where: Base-Base interactions energy: -461.966 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.001 local terms energy: -156.595161 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -610.601635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888791 (E_RNA) where: Base-Base interactions energy: -449.989 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.000 local terms energy: -160.899585 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -593.254808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.542890 (E_RNA) where: Base-Base interactions energy: -449.225 where: short stacking energy: -171.638 Base-Backbone interact. energy: 0.427 local terms energy: -144.744204 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -596.687125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.687125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.132041 (E_RNA) where: Base-Base interactions energy: -450.588 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.588 local terms energy: -145.956619 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -550.049044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.049044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.415494 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.224 local terms energy: -123.212299 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -529.037615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.037615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.083871 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -154.942 Base-Backbone interact. energy: 1.058 local terms energy: -129.100149 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -42.019 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: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -639.333810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.333810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.642321 (E_RNA) where: Base-Base interactions energy: -475.785 where: short stacking energy: -182.469 Base-Backbone interact. energy: -0.163 local terms energy: -164.329973 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -636.230619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.230619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.464179 (E_RNA) where: Base-Base interactions energy: -472.718 where: short stacking energy: -181.261 Base-Backbone interact. energy: -0.238 local terms energy: -163.508352 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -52.508 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: 221 Temperature: 1.000000 Total energy: -639.464640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.464640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.691570 (E_RNA) where: Base-Base interactions energy: -468.347 where: short stacking energy: -181.926 Base-Backbone interact. energy: -0.002 local terms energy: -171.342347 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.344 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: 221 Temperature: 1.050000 Total energy: -626.635560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.635560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.720919 (E_RNA) where: Base-Base interactions energy: -465.036 where: short stacking energy: -180.677 Base-Backbone interact. energy: -0.633 local terms energy: -163.427427 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -613.561473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.561473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.680400 (E_RNA) where: Base-Base interactions energy: -463.557 where: short stacking energy: -176.687 Base-Backbone interact. energy: -0.006 local terms energy: -150.116714 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -50.668 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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -622.064631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.064631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.117359 (E_RNA) where: Base-Base interactions energy: -461.402 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.126 local terms energy: -160.589250 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.409 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -592.758988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.758988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274804 (E_RNA) where: Base-Base interactions energy: -449.024 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.002 local terms energy: -144.249194 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -603.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936117 (E_RNA) where: Base-Base interactions energy: -455.401 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.062 local terms energy: -148.473231 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -543.626215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.626215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.748080 (E_RNA) where: Base-Base interactions energy: -406.830 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.391 local terms energy: -138.526472 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -532.331401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.331401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.370252 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -149.688 Base-Backbone interact. energy: 2.793 local terms energy: -130.932371 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -640.067789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.067789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.205211 (E_RNA) where: Base-Base interactions energy: -472.841 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.001 local terms energy: -167.362972 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -635.714631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.714631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.864093 (E_RNA) where: Base-Base interactions energy: -476.410 where: short stacking energy: -183.415 Base-Backbone interact. energy: -0.754 local terms energy: -160.012376 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -634.284631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.284631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.583349 (E_RNA) where: Base-Base interactions energy: -470.004 where: short stacking energy: -183.193 Base-Backbone interact. energy: -0.017 local terms energy: -164.562733 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -619.341857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.341857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.465164 (E_RNA) where: Base-Base interactions energy: -463.526 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.002 local terms energy: -157.080980 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -618.894016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.894016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.291166 (E_RNA) where: Base-Base interactions energy: -463.368 where: short stacking energy: -177.781 Base-Backbone interact. energy: -0.044 local terms energy: -155.878394 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -597.905254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.365015 (E_RNA) where: Base-Base interactions energy: -454.447 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.202 local terms energy: -143.715232 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -44.623 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -610.073432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.073432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533480 (E_RNA) where: Base-Base interactions energy: -456.617 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.008 local terms energy: -153.908302 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -605.436823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.436823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.644603 (E_RNA) where: Base-Base interactions energy: -457.254 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.001 local terms energy: -148.389517 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -540.144649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190923 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -151.239 Base-Backbone interact. energy: 1.096 local terms energy: -117.029094 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -36.268 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -527.675564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.675564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.122453 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -148.790 Base-Backbone interact. energy: -1.114 local terms energy: -128.603328 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -641.862137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.862137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.224542 (E_RNA) where: Base-Base interactions energy: -475.258 where: short stacking energy: -184.283 Base-Backbone interact. energy: -0.000 local terms energy: -166.965646 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -641.388898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.388898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.527402 (E_RNA) where: Base-Base interactions energy: -474.624 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.238 local terms energy: -166.665207 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -638.314941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.314941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.612833 (E_RNA) where: Base-Base interactions energy: -475.250 where: short stacking energy: -182.514 Base-Backbone interact. energy: -0.278 local terms energy: -163.084900 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -50.114 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -627.857498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.857498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.923225 (E_RNA) where: Base-Base interactions energy: -461.065 where: short stacking energy: -181.185 Base-Backbone interact. energy: -0.588 local terms energy: -166.270644 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.166 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: 223 Temperature: 1.100000 Total energy: -614.416058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.416058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.704344 (E_RNA) where: Base-Base interactions energy: -467.427 where: short stacking energy: -182.560 Base-Backbone interact. energy: -0.004 local terms energy: -148.069296 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -623.401177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.401177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.600867 (E_RNA) where: Base-Base interactions energy: -471.190 where: short stacking energy: -179.020 Base-Backbone interact. energy: -0.005 local terms energy: -152.405682 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -608.606527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.606527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.772681 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.004 local terms energy: -155.137560 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -593.677100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.677100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135760 (E_RNA) where: Base-Base interactions energy: -451.511 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.027 local terms energy: -142.598140 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -47.776 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: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -525.228506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.228506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.285564 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.129 local terms energy: -131.296876 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -529.982900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.982900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719409 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -154.586 Base-Backbone interact. energy: -1.207 local terms energy: -130.704490 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -644.717097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.717097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.124656 (E_RNA) where: Base-Base interactions energy: -474.518 where: short stacking energy: -185.625 Base-Backbone interact. energy: -0.577 local terms energy: -170.030212 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -641.982053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.982053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.115008 (E_RNA) where: Base-Base interactions energy: -481.142 where: short stacking energy: -184.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.971795 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -48.936 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -629.792405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.792405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.000362 (E_RNA) where: Base-Base interactions energy: -468.427 where: short stacking energy: -184.813 Base-Backbone interact. energy: -0.631 local terms energy: -160.942709 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.750 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -620.177243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.177243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.657083 (E_RNA) where: Base-Base interactions energy: -467.850 where: short stacking energy: -180.792 Base-Backbone interact. energy: -0.000 local terms energy: -153.061991 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -619.717910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.717910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.036464 (E_RNA) where: Base-Base interactions energy: -461.076 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.212 local terms energy: -158.748405 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -601.054363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.054363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136093 (E_RNA) where: Base-Base interactions energy: -448.478 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.004 local terms energy: -152.654442 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.400 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -603.142954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618129 (E_RNA) where: Base-Base interactions energy: -459.086 where: short stacking energy: -178.058 Base-Backbone interact. energy: -0.010 local terms energy: -147.079140 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -593.782433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.782433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209841 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.786 local terms energy: -150.559301 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -542.419060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.419060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.039512 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -160.754 Base-Backbone interact. energy: 0.372 local terms energy: -115.866235 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -499.511363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.511363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.638806 (E_RNA) where: Base-Base interactions energy: -372.366 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.376 local terms energy: -128.896380 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -640.117795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.117795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.374911 (E_RNA) where: Base-Base interactions energy: -481.876 where: short stacking energy: -182.692 Base-Backbone interact. energy: -0.124 local terms energy: -158.374818 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -636.043781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.043781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.288876 (E_RNA) where: Base-Base interactions energy: -469.185 where: short stacking energy: -182.584 Base-Backbone interact. energy: -0.000 local terms energy: -167.102912 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -50.788 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -635.018795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.018795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.167329 (E_RNA) where: Base-Base interactions energy: -469.704 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.239 local terms energy: -165.224423 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.919 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -611.554585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.554585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680459 (E_RNA) where: Base-Base interactions energy: -465.508 where: short stacking energy: -179.391 Base-Backbone interact. energy: -0.004 local terms energy: -146.168702 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.379 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: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -622.572175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.572175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.913444 (E_RNA) where: Base-Base interactions energy: -458.009 where: short stacking energy: -178.148 Base-Backbone interact. energy: -0.004 local terms energy: -164.900080 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -598.816083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270450 (E_RNA) where: Base-Base interactions energy: -461.997 where: short stacking energy: -174.905 Base-Backbone interact. energy: 0.951 local terms energy: -138.224563 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.729 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -583.629807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.629807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066798 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.002 local terms energy: -140.134374 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.184 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -594.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987331 (E_RNA) where: Base-Base interactions energy: -449.006 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.001 local terms energy: -145.980581 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.922 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -539.084391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.313978 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -147.258 Base-Backbone interact. energy: 1.320 local terms energy: -135.614118 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -523.306565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.306565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.650411 (E_RNA) where: Base-Base interactions energy: -397.681 where: short stacking energy: -152.283 Base-Backbone interact. energy: 2.780 local terms energy: -130.749834 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -639.914380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.914380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.988985 (E_RNA) where: Base-Base interactions energy: -470.276 where: short stacking energy: -182.616 Base-Backbone interact. energy: -0.000 local terms energy: -169.712916 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -50.513 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -634.735506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.735506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.184524 (E_RNA) where: Base-Base interactions energy: -473.414 where: short stacking energy: -184.396 Base-Backbone interact. energy: -0.001 local terms energy: -161.769953 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.160 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -630.690391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.690391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.788667 (E_RNA) where: Base-Base interactions energy: -468.827 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.244 local terms energy: -162.529426 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -614.777140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.777140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.140330 (E_RNA) where: Base-Base interactions energy: -459.857 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.000 local terms energy: -155.283112 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -610.138680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.138680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.356360 (E_RNA) where: Base-Base interactions energy: -463.730 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.000 local terms energy: -146.625755 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -611.554688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.554688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.859007 (E_RNA) where: Base-Base interactions energy: -453.031 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.001 local terms energy: -158.827290 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.650 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: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -596.803623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.803623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289216 (E_RNA) where: Base-Base interactions energy: -447.926 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.001 local terms energy: -149.361419 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -590.596206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.596206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720639 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.001 local terms energy: -143.157675 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -524.455660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.455660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.639068 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -153.130 Base-Backbone interact. energy: 2.972 local terms energy: -135.526322 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 5.183 (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: 226 Temperature: 1.350000 Total energy: -527.357183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.357183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.056413 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.512 local terms energy: -119.381126 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -34.669 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -640.890002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.890002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.223301 (E_RNA) where: Base-Base interactions energy: -468.046 where: short stacking energy: -180.901 Base-Backbone interact. energy: -0.156 local terms energy: -173.021472 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.014 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -627.218058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.218058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.419414 (E_RNA) where: Base-Base interactions energy: -468.026 where: short stacking energy: -183.553 Base-Backbone interact. energy: -0.012 local terms energy: -160.357430 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -632.208202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.208202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.723515 (E_RNA) where: Base-Base interactions energy: -476.019 where: short stacking energy: -186.355 Base-Backbone interact. energy: -0.871 local terms energy: -155.833534 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -49.391 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -620.237646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.237646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.481354 (E_RNA) where: Base-Base interactions energy: -467.734 where: short stacking energy: -180.505 Base-Backbone interact. energy: -0.000 local terms energy: -152.747241 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.666 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: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -617.090095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.090095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.240370 (E_RNA) where: Base-Base interactions energy: -458.212 where: short stacking energy: -172.950 Base-Backbone interact. energy: -0.001 local terms energy: -159.027257 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.040 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -610.069490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.069490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.105868 (E_RNA) where: Base-Base interactions energy: -467.083 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.001 local terms energy: -143.021826 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -47.063 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -602.083054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.622422 (E_RNA) where: Base-Base interactions energy: -451.649 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.001 local terms energy: -150.973389 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -599.590004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.590004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705105 (E_RNA) where: Base-Base interactions energy: -457.642 where: short stacking energy: -181.184 Base-Backbone interact. energy: 0.005 local terms energy: -142.067601 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -47.786 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -523.588981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.588981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.147513 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.406 local terms energy: -121.057577 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -525.996295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.996295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376607 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -148.201 Base-Backbone interact. energy: 0.089 local terms energy: -120.901550 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -641.003881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.003881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.037714 (E_RNA) where: Base-Base interactions energy: -479.026 where: short stacking energy: -183.494 Base-Backbone interact. energy: -0.004 local terms energy: -162.006917 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.059 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: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -643.029962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.029962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.297437 (E_RNA) where: Base-Base interactions energy: -473.966 where: short stacking energy: -185.179 Base-Backbone interact. energy: -0.595 local terms energy: -168.737069 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.517 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: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -615.150722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.150722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.901373 (E_RNA) where: Base-Base interactions energy: -468.256 where: short stacking energy: -182.164 Base-Backbone interact. energy: -0.000 local terms energy: -147.644975 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -46.520 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -635.845408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.845408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.031666 (E_RNA) where: Base-Base interactions energy: -476.150 where: short stacking energy: -181.652 Base-Backbone interact. energy: -0.002 local terms energy: -159.880519 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.444 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: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -618.050807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.050807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.325922 (E_RNA) where: Base-Base interactions energy: -471.560 where: short stacking energy: -181.232 Base-Backbone interact. energy: -0.373 local terms energy: -146.393156 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.589 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -608.045538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.045538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.191721 (E_RNA) where: Base-Base interactions energy: -453.517 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.123 local terms energy: -154.551867 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.330 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -600.048691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286162 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.002 local terms energy: -156.222978 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -590.253317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.253317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661132 (E_RNA) where: Base-Base interactions energy: -450.110 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.239 local terms energy: -140.555894 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -519.301329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.301329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.165461 (E_RNA) where: Base-Base interactions energy: -398.073 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.188 local terms energy: -123.904635 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -519.312963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.881630 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -146.947 Base-Backbone interact. energy: -1.346 local terms energy: -120.832979 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -642.411045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.411045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.591116 (E_RNA) where: Base-Base interactions energy: -478.400 where: short stacking energy: -186.464 Base-Backbone interact. energy: -0.083 local terms energy: -164.107695 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -632.345545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.345545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.381586 (E_RNA) where: Base-Base interactions energy: -476.653 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.125 local terms energy: -155.603156 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.924 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -625.390675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.390675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.608400 (E_RNA) where: Base-Base interactions energy: -462.690 where: short stacking energy: -176.834 Base-Backbone interact. energy: -0.242 local terms energy: -162.676851 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.300 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -620.385287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.385287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.677048 (E_RNA) where: Base-Base interactions energy: -457.750 where: short stacking energy: -178.808 Base-Backbone interact. energy: -0.002 local terms energy: -162.924809 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.237 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -607.194146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.194146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.041732 (E_RNA) where: Base-Base interactions energy: -460.864 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.042 local terms energy: -147.136029 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -47.126 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: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -613.349654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.349654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488914 (E_RNA) where: Base-Base interactions energy: -467.215 where: short stacking energy: -175.818 Base-Backbone interact. energy: -0.001 local terms energy: -146.273183 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -47.928 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: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -603.881948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155031 (E_RNA) where: Base-Base interactions energy: -455.198 where: short stacking energy: -178.016 Base-Backbone interact. energy: -0.001 local terms energy: -148.956395 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -46.862 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -594.111893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322170 (E_RNA) where: Base-Base interactions energy: -455.531 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.412 local terms energy: -138.379325 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -48.024 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -527.771284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.771284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.175792 (E_RNA) where: Base-Base interactions energy: -390.090 where: short stacking energy: -145.499 Base-Backbone interact. energy: -1.634 local terms energy: -141.451380 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -529.157476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.932264 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -150.367 Base-Backbone interact. energy: 1.240 local terms energy: -118.541841 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -38.686 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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -643.355810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.355810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.657497 (E_RNA) where: Base-Base interactions energy: -471.472 where: short stacking energy: -179.808 Base-Backbone interact. energy: -0.122 local terms energy: -172.063972 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -637.001457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.001457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.375082 (E_RNA) where: Base-Base interactions energy: -477.775 where: short stacking energy: -187.136 Base-Backbone interact. energy: -0.163 local terms energy: -159.437187 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -627.321809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.321809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.430650 (E_RNA) where: Base-Base interactions energy: -475.790 where: short stacking energy: -184.274 Base-Backbone interact. energy: -0.000 local terms energy: -151.640338 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.122 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -627.089189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.089189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.257718 (E_RNA) where: Base-Base interactions energy: -457.191 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.002 local terms energy: -170.065565 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -609.280680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.280680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.617786 (E_RNA) where: Base-Base interactions energy: -465.664 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.016 local terms energy: -143.938375 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -606.421727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641234 (E_RNA) where: Base-Base interactions energy: -468.770 where: short stacking energy: -180.581 Base-Backbone interact. energy: -0.001 local terms energy: -137.869893 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.129 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: 230 Temperature: 1.200000 Total energy: -605.507263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.507263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717860 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.001 local terms energy: -160.858857 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.752 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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -599.707282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061857 (E_RNA) where: Base-Base interactions energy: -449.722 where: short stacking energy: -173.845 Base-Backbone interact. energy: 0.745 local terms energy: -151.084792 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -542.763986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.763986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278837 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -148.495 Base-Backbone interact. energy: 1.035 local terms energy: -136.662570 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -509.258922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.978569 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -139.807 Base-Backbone interact. energy: -0.288 local terms energy: -117.159051 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -644.934225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.934225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.039270 (E_RNA) where: Base-Base interactions energy: -485.835 where: short stacking energy: -187.528 Base-Backbone interact. energy: -0.001 local terms energy: -159.203437 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -634.906082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.906082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.974485 (E_RNA) where: Base-Base interactions energy: -466.908 where: short stacking energy: -179.987 Base-Backbone interact. energy: -0.752 local terms energy: -167.314109 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -623.210065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.210065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.512969 (E_RNA) where: Base-Base interactions energy: -467.131 where: short stacking energy: -183.317 Base-Backbone interact. energy: -0.631 local terms energy: -157.873707 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -624.628820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.628820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.733488 (E_RNA) where: Base-Base interactions energy: -468.095 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.244 local terms energy: -156.394257 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.670 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -618.772755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.772755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.103234 (E_RNA) where: Base-Base interactions energy: -459.248 where: short stacking energy: -182.860 Base-Backbone interact. energy: -0.000 local terms energy: -159.855234 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -615.648219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.648219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.964540 (E_RNA) where: Base-Base interactions energy: -456.131 where: short stacking energy: -178.156 Base-Backbone interact. energy: -0.002 local terms energy: -159.831360 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.572 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -609.821179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.443320 (E_RNA) where: Base-Base interactions energy: -462.434 where: short stacking energy: -180.042 Base-Backbone interact. energy: -0.123 local terms energy: -148.270864 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -591.354564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.469718 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.292 local terms energy: -151.245217 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -541.774512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773355 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -148.746 Base-Backbone interact. energy: 0.443 local terms energy: -141.641557 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -509.354813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.165339 (E_RNA) where: Base-Base interactions energy: -383.740 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.717 local terms energy: -131.708345 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -637.753647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.753647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.881348 (E_RNA) where: Base-Base interactions energy: -471.377 where: short stacking energy: -180.052 Base-Backbone interact. energy: -0.294 local terms energy: -166.209629 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.262 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -637.275991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.275991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.652827 (E_RNA) where: Base-Base interactions energy: -471.396 where: short stacking energy: -183.275 Base-Backbone interact. energy: -0.042 local terms energy: -166.215064 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -635.875614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.875614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.165631 (E_RNA) where: Base-Base interactions energy: -481.584 where: short stacking energy: -184.450 Base-Backbone interact. energy: -0.001 local terms energy: -155.014004 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -617.676094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.676094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.889235 (E_RNA) where: Base-Base interactions energy: -460.869 where: short stacking energy: -177.777 Base-Backbone interact. energy: -0.401 local terms energy: -156.648797 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -621.564763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.564763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.760230 (E_RNA) where: Base-Base interactions energy: -471.664 where: short stacking energy: -181.509 Base-Backbone interact. energy: -0.002 local terms energy: -150.093729 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -611.714746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.714746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.944152 (E_RNA) where: Base-Base interactions energy: -458.123 where: short stacking energy: -181.004 Base-Backbone interact. energy: -0.010 local terms energy: -153.811955 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -604.475290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.475290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591009 (E_RNA) where: Base-Base interactions energy: -453.405 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.006 local terms energy: -152.158497 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -587.416253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.713069 (E_RNA) where: Base-Base interactions energy: -444.987 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.005 local terms energy: -144.115790 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -527.515047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.515047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.419292 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.206 local terms energy: -126.541317 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -519.464491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.464491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.043520 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.202 local terms energy: -114.153452 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.579 (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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -646.870942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.870942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.114252 (E_RNA) where: Base-Base interactions energy: -475.928 where: short stacking energy: -182.475 Base-Backbone interact. energy: -0.001 local terms energy: -171.185851 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.505 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -636.767823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.767823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.792358 (E_RNA) where: Base-Base interactions energy: -466.999 where: short stacking energy: -179.647 Base-Backbone interact. energy: -0.005 local terms energy: -169.788503 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -635.219789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.219789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.297720 (E_RNA) where: Base-Base interactions energy: -480.019 where: short stacking energy: -181.855 Base-Backbone interact. energy: -0.205 local terms energy: -155.073408 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -615.062731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.062731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.198680 (E_RNA) where: Base-Base interactions energy: -468.564 where: short stacking energy: -184.853 Base-Backbone interact. energy: -0.001 local terms energy: -146.633653 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.917 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -616.677884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.677884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.984806 (E_RNA) where: Base-Base interactions energy: -463.392 where: short stacking energy: -178.996 Base-Backbone interact. energy: -0.004 local terms energy: -155.308184 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -604.947094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.947094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.261071 (E_RNA) where: Base-Base interactions energy: -459.208 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.001 local terms energy: -146.051420 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -47.367 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -608.578670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.903237 (E_RNA) where: Base-Base interactions energy: -457.898 where: short stacking energy: -178.264 Base-Backbone interact. energy: -0.163 local terms energy: -153.429922 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -603.206352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.602841 (E_RNA) where: Base-Base interactions energy: -451.921 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.006 local terms energy: -152.064488 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -528.122621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.122621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573797 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -149.007 Base-Backbone interact. energy: 1.006 local terms energy: -128.539344 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -525.980607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718183 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -147.962 Base-Backbone interact. energy: 1.906 local terms energy: -139.713925 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -40.934 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -634.886034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.886034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.040335 (E_RNA) where: Base-Base interactions energy: -463.696 where: short stacking energy: -181.439 Base-Backbone interact. energy: -0.004 local terms energy: -171.340717 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -633.877943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.877943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.018490 (E_RNA) where: Base-Base interactions energy: -472.483 where: short stacking energy: -179.239 Base-Backbone interact. energy: -0.009 local terms energy: -161.526379 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -626.365136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.365136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.704162 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -189.856 Base-Backbone interact. energy: -0.402 local terms energy: -148.245256 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -51.222 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -625.262363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.262363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.511704 (E_RNA) where: Base-Base interactions energy: -473.059 where: short stacking energy: -185.787 Base-Backbone interact. energy: -0.165 local terms energy: -152.287506 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.495 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -617.720534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.720534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.877804 (E_RNA) where: Base-Base interactions energy: -465.386 where: short stacking energy: -186.017 Base-Backbone interact. energy: -0.212 local terms energy: -152.279282 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -49.212 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -605.659872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.659872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.068751 (E_RNA) where: Base-Base interactions energy: -461.635 where: short stacking energy: -177.698 Base-Backbone interact. energy: -0.001 local terms energy: -147.411789 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.979 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -605.452212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.556913 (E_RNA) where: Base-Base interactions energy: -447.956 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.289 local terms energy: -157.311871 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -593.123809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573094 (E_RNA) where: Base-Base interactions energy: -448.968 where: short stacking energy: -176.768 Base-Backbone interact. energy: -0.029 local terms energy: -144.576174 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -526.093454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.093454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619579 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.450 local terms energy: -117.921891 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -528.199284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.199284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668908 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.252 local terms energy: -124.970506 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -644.821259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.821259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.993271 (E_RNA) where: Base-Base interactions energy: -473.844 where: short stacking energy: -184.053 Base-Backbone interact. energy: -0.041 local terms energy: -171.108590 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -637.438025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.438025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.624006 (E_RNA) where: Base-Base interactions energy: -469.900 where: short stacking energy: -179.555 Base-Backbone interact. energy: -0.593 local terms energy: -167.131045 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.904 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -631.976819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.976819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.323846 (E_RNA) where: Base-Base interactions energy: -469.201 where: short stacking energy: -183.390 Base-Backbone interact. energy: -0.041 local terms energy: -163.081593 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.344 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: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -619.785224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.785224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.853581 (E_RNA) where: Base-Base interactions energy: -464.300 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.042 local terms energy: -155.511975 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -618.460673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.460673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.585894 (E_RNA) where: Base-Base interactions energy: -458.453 where: short stacking energy: -173.418 Base-Backbone interact. energy: -0.041 local terms energy: -160.091787 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.466 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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -608.661504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.661504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.114510 (E_RNA) where: Base-Base interactions energy: -459.964 where: short stacking energy: -180.415 Base-Backbone interact. energy: -0.024 local terms energy: -149.125931 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -46.998 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -606.484483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.484483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.835348 (E_RNA) where: Base-Base interactions energy: -455.225 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.524 local terms energy: -153.106935 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -584.526985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.526985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.661959 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.003 local terms energy: -138.309310 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -518.858276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.858276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792820 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -149.811 Base-Backbone interact. energy: 2.375 local terms energy: -124.913306 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -36.793 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: 235 Temperature: 1.350000 Total energy: -519.979065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.979065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.747523 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -148.761 Base-Backbone interact. energy: 3.093 local terms energy: -128.604158 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -643.370502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.370502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.401526 (E_RNA) where: Base-Base interactions energy: -479.775 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.000 local terms energy: -163.625690 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -647.397038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.397038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.507028 (E_RNA) where: Base-Base interactions energy: -480.032 where: short stacking energy: -183.457 Base-Backbone interact. energy: -0.001 local terms energy: -167.474622 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.329 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -618.802386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.802386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.047296 (E_RNA) where: Base-Base interactions energy: -462.327 where: short stacking energy: -179.677 Base-Backbone interact. energy: -0.278 local terms energy: -156.442377 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -46.761 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -634.848702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.848702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.048248 (E_RNA) where: Base-Base interactions energy: -473.086 where: short stacking energy: -182.566 Base-Backbone interact. energy: -0.000 local terms energy: -161.961980 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -605.137330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380417 (E_RNA) where: Base-Base interactions energy: -458.236 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.074 local terms energy: -147.070382 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.545 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -611.200790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.200790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.745855 (E_RNA) where: Base-Base interactions energy: -465.131 where: short stacking energy: -183.666 Base-Backbone interact. energy: -0.244 local terms energy: -146.370603 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -603.007861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141551 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.001 local terms energy: -157.202289 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -583.583112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044109 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.119 local terms energy: -140.790609 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -524.238966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.238966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867149 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -146.457 Base-Backbone interact. energy: 2.331 local terms energy: -118.120465 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -523.660604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.660604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.415595 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.167 local terms energy: -125.373296 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -645.173432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.173432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.256860 (E_RNA) where: Base-Base interactions energy: -476.826 where: short stacking energy: -181.526 Base-Backbone interact. energy: -0.000 local terms energy: -168.430774 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -626.134778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.134778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.190850 (E_RNA) where: Base-Base interactions energy: -476.955 where: short stacking energy: -180.598 Base-Backbone interact. energy: -0.001 local terms energy: -149.234008 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -632.106785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.106785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.346290 (E_RNA) where: Base-Base interactions energy: -471.340 where: short stacking energy: -185.680 Base-Backbone interact. energy: -0.000 local terms energy: -161.005724 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -629.010440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.010440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.572932 (E_RNA) where: Base-Base interactions energy: -467.689 where: short stacking energy: -183.842 Base-Backbone interact. energy: -0.004 local terms energy: -161.880070 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.072 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: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -619.550382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.550382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.879729 (E_RNA) where: Base-Base interactions energy: -477.944 where: short stacking energy: -184.134 Base-Backbone interact. energy: -0.006 local terms energy: -142.372656 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -606.122406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597387 (E_RNA) where: Base-Base interactions energy: -459.653 where: short stacking energy: -178.194 Base-Backbone interact. energy: -0.001 local terms energy: -155.017575 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -612.787614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.787614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.244999 (E_RNA) where: Base-Base interactions energy: -456.208 where: short stacking energy: -179.244 Base-Backbone interact. energy: -0.156 local terms energy: -156.881199 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -589.430592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.755844 (E_RNA) where: Base-Base interactions energy: -456.849 where: short stacking energy: -170.619 Base-Backbone interact. energy: 0.327 local terms energy: -133.234592 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -486.777714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.777714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.251093 (E_RNA) where: Base-Base interactions energy: -362.144 where: short stacking energy: -133.125 Base-Backbone interact. energy: 0.293 local terms energy: -128.399975 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -517.012769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.012769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778887 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -145.767 Base-Backbone interact. energy: 2.108 local terms energy: -138.326896 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -645.706985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.706985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.720457 (E_RNA) where: Base-Base interactions energy: -480.416 where: short stacking energy: -183.928 Base-Backbone interact. energy: -0.001 local terms energy: -165.303595 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -628.118502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.118502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.264865 (E_RNA) where: Base-Base interactions energy: -474.337 where: short stacking energy: -179.939 Base-Backbone interact. energy: -0.003 local terms energy: -153.994431 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -623.707771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.707771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.901889 (E_RNA) where: Base-Base interactions energy: -463.761 where: short stacking energy: -179.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.139943 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.318 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -621.649364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.649364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.811545 (E_RNA) where: Base-Base interactions energy: -462.246 where: short stacking energy: -180.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.564115 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -613.771100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.771100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.359847 (E_RNA) where: Base-Base interactions energy: -465.914 where: short stacking energy: -177.651 Base-Backbone interact. energy: -0.001 local terms energy: -149.387030 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -595.791110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.908704 (E_RNA) where: Base-Base interactions energy: -457.064 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.160 local terms energy: -138.920218 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -616.493621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.493621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.908192 (E_RNA) where: Base-Base interactions energy: -462.719 where: short stacking energy: -180.258 Base-Backbone interact. energy: -0.002 local terms energy: -154.187178 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -615.081353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.081353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.307848 (E_RNA) where: Base-Base interactions energy: -450.797 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.003 local terms energy: -164.507518 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.262 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: 238 Temperature: 1.300000 Total energy: -513.052452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.052452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736773 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.025 local terms energy: -130.000645 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -486.654643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.654643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.655938 (E_RNA) where: Base-Base interactions energy: -365.564 where: short stacking energy: -135.791 Base-Backbone interact. energy: 1.594 local terms energy: -126.685841 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -636.926193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.926193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.022985 (E_RNA) where: Base-Base interactions energy: -480.496 where: short stacking energy: -185.397 Base-Backbone interact. energy: -0.004 local terms energy: -156.522653 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -635.011885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.011885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.147285 (E_RNA) where: Base-Base interactions energy: -475.810 where: short stacking energy: -181.748 Base-Backbone interact. energy: -0.000 local terms energy: -159.336747 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -47.441 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -626.329135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.329135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.375077 (E_RNA) where: Base-Base interactions energy: -474.624 where: short stacking energy: -184.132 Base-Backbone interact. energy: -0.001 local terms energy: -151.750459 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.389 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -625.068153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.068153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.426148 (E_RNA) where: Base-Base interactions energy: -469.320 where: short stacking energy: -176.394 Base-Backbone interact. energy: -0.258 local terms energy: -157.229777 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -628.019242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.019242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.152469 (E_RNA) where: Base-Base interactions energy: -468.647 where: short stacking energy: -184.980 Base-Backbone interact. energy: -0.001 local terms energy: -159.504450 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.678 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -613.220798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.220798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524104 (E_RNA) where: Base-Base interactions energy: -457.534 where: short stacking energy: -178.807 Base-Backbone interact. energy: -0.131 local terms energy: -155.858839 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -602.807268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.110481 (E_RNA) where: Base-Base interactions energy: -456.299 where: short stacking energy: -179.505 Base-Backbone interact. energy: -0.122 local terms energy: -148.265259 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -593.936341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254400 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.001 local terms energy: -156.033218 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -46.266 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -525.971158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.971158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.457972 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -150.877 Base-Backbone interact. energy: 0.920 local terms energy: -122.413872 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -479.377587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.377587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.900985 (E_RNA) where: Base-Base interactions energy: -370.874 where: short stacking energy: -132.630 Base-Backbone interact. energy: 1.197 local terms energy: -113.223770 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -637.262481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.262481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.348259 (E_RNA) where: Base-Base interactions energy: -473.539 where: short stacking energy: -184.043 Base-Backbone interact. energy: -0.165 local terms energy: -163.644449 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.329 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -644.760669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.760669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.919627 (E_RNA) where: Base-Base interactions energy: -481.801 where: short stacking energy: -185.118 Base-Backbone interact. energy: -0.001 local terms energy: -163.117893 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.454 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -621.736364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.736364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.980605 (E_RNA) where: Base-Base interactions energy: -464.888 where: short stacking energy: -172.631 Base-Backbone interact. energy: -0.325 local terms energy: -158.255788 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -627.221535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.221535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.467260 (E_RNA) where: Base-Base interactions energy: -470.473 where: short stacking energy: -183.341 Base-Backbone interact. energy: -0.002 local terms energy: -156.992192 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -619.709802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.709802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.890746 (E_RNA) where: Base-Base interactions energy: -466.602 where: short stacking energy: -181.126 Base-Backbone interact. energy: -0.002 local terms energy: -153.286614 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -610.665958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.665958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.065824 (E_RNA) where: Base-Base interactions energy: -462.156 where: short stacking energy: -178.514 Base-Backbone interact. energy: -0.003 local terms energy: -148.906760 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -603.214832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.214832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.621415 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -173.020 Base-Backbone interact. energy: 3.460 local terms energy: -159.019256 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.174 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -591.864019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145564 (E_RNA) where: Base-Base interactions energy: -459.464 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.239 local terms energy: -132.442323 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -527.692484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200043 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -150.298 Base-Backbone interact. energy: 0.122 local terms energy: -133.110053 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -496.863338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.863338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.284827 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -144.161 Base-Backbone interact. energy: 7.698 local terms energy: -137.015598 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -645.313740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.313740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.492515 (E_RNA) where: Base-Base interactions energy: -476.763 where: short stacking energy: -187.511 Base-Backbone interact. energy: -0.000 local terms energy: -168.728773 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -633.648437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.648437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.094803 (E_RNA) where: Base-Base interactions energy: -472.493 where: short stacking energy: -180.017 Base-Backbone interact. energy: -0.002 local terms energy: -161.599515 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -629.622346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.622346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.746854 (E_RNA) where: Base-Base interactions energy: -470.861 where: short stacking energy: -181.564 Base-Backbone interact. energy: -0.027 local terms energy: -158.903378 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -627.849731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.849731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.911498 (E_RNA) where: Base-Base interactions energy: -479.586 where: short stacking energy: -185.588 Base-Backbone interact. energy: -0.869 local terms energy: -147.455938 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -617.071028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.071028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.604100 (E_RNA) where: Base-Base interactions energy: -461.444 where: short stacking energy: -181.431 Base-Backbone interact. energy: -0.213 local terms energy: -155.947400 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.805 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -615.317619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.317619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.628429 (E_RNA) where: Base-Base interactions energy: -453.871 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.282 local terms energy: -161.474787 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -47.612 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -602.072478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.072478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600895 (E_RNA) where: Base-Base interactions energy: -456.478 where: short stacking energy: -180.021 Base-Backbone interact. energy: -0.238 local terms energy: -145.884264 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -590.562358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.562358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730878 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.083 local terms energy: -142.932575 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -518.246533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.246533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532088 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -154.016 Base-Backbone interact. energy: 0.389 local terms energy: -122.126199 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -519.108256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.108256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470400 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -147.054 Base-Backbone interact. energy: 2.620 local terms energy: -128.020297 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 5.362 (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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -638.555774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.555774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.644482 (E_RNA) where: Base-Base interactions energy: -482.376 where: short stacking energy: -184.440 Base-Backbone interact. energy: -0.238 local terms energy: -156.029973 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -639.562432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.562432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.805010 (E_RNA) where: Base-Base interactions energy: -480.100 where: short stacking energy: -186.598 Base-Backbone interact. energy: -0.042 local terms energy: -159.662818 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.996 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -629.867484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.867484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.210952 (E_RNA) where: Base-Base interactions energy: -468.964 where: short stacking energy: -180.948 Base-Backbone interact. energy: -0.001 local terms energy: -161.246530 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.416 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -626.675766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.675766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.908716 (E_RNA) where: Base-Base interactions energy: -466.662 where: short stacking energy: -181.874 Base-Backbone interact. energy: -0.293 local terms energy: -161.412973 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -617.161769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.161769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.614668 (E_RNA) where: Base-Base interactions energy: -456.378 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.239 local terms energy: -160.997406 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -620.404741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.404741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.834315 (E_RNA) where: Base-Base interactions energy: -458.170 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.000 local terms energy: -162.663499 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -600.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.429781 (E_RNA) where: Base-Base interactions energy: -451.676 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.041 local terms energy: -148.712764 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -584.017752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.017752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420513 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -175.698 Base-Backbone interact. energy: -0.005 local terms energy: -139.979999 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -539.099902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.099902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.059240 (E_RNA) where: Base-Base interactions energy: -390.615 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.939 local terms energy: -148.505619 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -41.119 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -504.208743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.208743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.030758 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -148.612 Base-Backbone interact. energy: 5.269 local terms energy: -123.290477 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -643.052206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.052206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.358876 (E_RNA) where: Base-Base interactions energy: -475.808 where: short stacking energy: -180.071 Base-Backbone interact. energy: -0.000 local terms energy: -167.550301 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -628.560257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.560257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.611924 (E_RNA) where: Base-Base interactions energy: -466.534 where: short stacking energy: -177.064 Base-Backbone interact. energy: -0.004 local terms energy: -162.073536 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -622.789314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.789314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.264761 (E_RNA) where: Base-Base interactions energy: -470.012 where: short stacking energy: -184.841 Base-Backbone interact. energy: -0.046 local terms energy: -153.206806 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -618.917722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.917722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.101970 (E_RNA) where: Base-Base interactions energy: -461.168 where: short stacking energy: -176.154 Base-Backbone interact. energy: -0.122 local terms energy: -157.811689 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.060 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -615.277289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.277289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.618395 (E_RNA) where: Base-Base interactions energy: -460.867 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.003 local terms energy: -154.956966 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -610.697262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.697262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988089 (E_RNA) where: Base-Base interactions energy: -448.512 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.241 local terms energy: -162.235153 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -604.785536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.785536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970211 (E_RNA) where: Base-Base interactions energy: -453.918 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.001 local terms energy: -151.050587 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -550.434585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678068 (E_RNA) where: Base-Base interactions energy: -413.186 where: short stacking energy: -160.362 Base-Backbone interact. energy: 1.724 local terms energy: -142.216363 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -585.709592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076709 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.018 local terms energy: -145.028391 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.615 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -514.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.619512 (E_RNA) where: Base-Base interactions energy: -399.703 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.456 local terms energy: -117.460806 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 3.038 (S_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: 244 Temperature: 0.900000 Total energy: -632.177089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.177089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.304982 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -184.108 Base-Backbone interact. energy: -0.001 local terms energy: -163.351676 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -50.072 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: 244 Temperature: 0.950000 Total energy: -630.643132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.643132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.150298 (E_RNA) where: Base-Base interactions energy: -468.120 where: short stacking energy: -182.697 Base-Backbone interact. energy: -0.002 local terms energy: -163.028538 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -627.827397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.827397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.145951 (E_RNA) where: Base-Base interactions energy: -471.234 where: short stacking energy: -182.567 Base-Backbone interact. energy: -0.239 local terms energy: -156.672496 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.802 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -629.450420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.450420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.556343 (E_RNA) where: Base-Base interactions energy: -470.812 where: short stacking energy: -181.173 Base-Backbone interact. energy: -0.000 local terms energy: -158.744161 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -604.355149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.465042 (E_RNA) where: Base-Base interactions energy: -453.546 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.041 local terms energy: -150.878261 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -49.462 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: 244 Temperature: 1.150000 Total energy: -612.470596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.470596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.788808 (E_RNA) where: Base-Base interactions energy: -458.067 where: short stacking energy: -179.130 Base-Backbone interact. energy: -0.737 local terms energy: -157.499195 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -596.334046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665023 (E_RNA) where: Base-Base interactions energy: -452.209 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.367 local terms energy: -144.089491 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -44.555 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -539.030879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.030879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.447911 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -146.392 Base-Backbone interact. energy: 0.168 local terms energy: -132.335373 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -593.765913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.765913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904060 (E_RNA) where: Base-Base interactions energy: -454.760 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.001 local terms energy: -139.531023 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -525.756190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.756190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.129505 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -144.116 Base-Backbone interact. energy: -1.161 local terms energy: -133.516448 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -630.681568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.681568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.966223 (E_RNA) where: Base-Base interactions energy: -476.486 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.206 local terms energy: -154.273809 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -623.869950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.869950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.073560 (E_RNA) where: Base-Base interactions energy: -468.213 where: short stacking energy: -179.267 Base-Backbone interact. energy: -0.000 local terms energy: -155.860292 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.864 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: 245 Temperature: 1.000000 Total energy: -630.875427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.875427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.297829 (E_RNA) where: Base-Base interactions energy: -467.935 where: short stacking energy: -184.443 Base-Backbone interact. energy: -0.000 local terms energy: -163.362829 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -631.449911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.449911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.547808 (E_RNA) where: Base-Base interactions energy: -466.698 where: short stacking energy: -180.472 Base-Backbone interact. energy: -0.000 local terms energy: -164.849349 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -619.154911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.154911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.379974 (E_RNA) where: Base-Base interactions energy: -470.921 where: short stacking energy: -181.702 Base-Backbone interact. energy: -0.001 local terms energy: -148.458588 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -49.274 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: 245 Temperature: 1.150000 Total energy: -607.940254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.940254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250665 (E_RNA) where: Base-Base interactions energy: -454.858 where: short stacking energy: -177.123 Base-Backbone interact. energy: 2.106 local terms energy: -158.084009 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -586.613803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965789 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.007 local terms energy: -142.838641 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -583.573090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146385 (E_RNA) where: Base-Base interactions energy: -449.249 where: short stacking energy: -175.115 Base-Backbone interact. energy: -0.562 local terms energy: -134.571226 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -534.927393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801277 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -156.018 Base-Backbone interact. energy: 0.709 local terms energy: -124.683933 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -515.253590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.253590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.995399 (E_RNA) where: Base-Base interactions energy: -397.456 where: short stacking energy: -147.091 Base-Backbone interact. energy: 0.218 local terms energy: -118.757481 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -633.722180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.722180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.820650 (E_RNA) where: Base-Base interactions energy: -474.928 where: short stacking energy: -177.819 Base-Backbone interact. energy: -0.278 local terms energy: -158.614342 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.120 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: 246 Temperature: 0.950000 Total energy: -631.569371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.569371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.786649 (E_RNA) where: Base-Base interactions energy: -470.808 where: short stacking energy: -179.768 Base-Backbone interact. energy: -0.002 local terms energy: -160.976439 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.937 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: 246 Temperature: 1.000000 Total energy: -633.877813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.877813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.912888 (E_RNA) where: Base-Base interactions energy: -476.651 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.005 local terms energy: -157.257013 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -628.808710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.808710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.999975 (E_RNA) where: Base-Base interactions energy: -470.285 where: short stacking energy: -185.058 Base-Backbone interact. energy: -0.298 local terms energy: -158.416803 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -611.874297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.874297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.270262 (E_RNA) where: Base-Base interactions energy: -456.909 where: short stacking energy: -179.871 Base-Backbone interact. energy: 0.670 local terms energy: -156.261323 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -614.674156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.674156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.864307 (E_RNA) where: Base-Base interactions energy: -464.228 where: short stacking energy: -182.247 Base-Backbone interact. energy: -0.001 local terms energy: -150.634847 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -597.796969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118901 (E_RNA) where: Base-Base interactions energy: -449.863 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.164 local terms energy: -148.092254 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -597.582873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.012077 (E_RNA) where: Base-Base interactions energy: -458.857 where: short stacking energy: -179.706 Base-Backbone interact. energy: -0.008 local terms energy: -139.146557 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -47.882 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -524.617510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971337 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -143.153 Base-Backbone interact. energy: 1.902 local terms energy: -133.799290 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.481 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -521.667426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.692496 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -147.821 Base-Backbone interact. energy: 0.543 local terms energy: -136.093927 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -642.342973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.342973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.414271 (E_RNA) where: Base-Base interactions energy: -483.104 where: short stacking energy: -184.702 Base-Backbone interact. energy: -0.001 local terms energy: -159.309984 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -630.062309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.062309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.677633 (E_RNA) where: Base-Base interactions energy: -466.332 where: short stacking energy: -178.277 Base-Backbone interact. energy: -0.006 local terms energy: -164.642477 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -623.763608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.763608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.936504 (E_RNA) where: Base-Base interactions energy: -465.617 where: short stacking energy: -178.121 Base-Backbone interact. energy: -0.002 local terms energy: -158.317947 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -48.691 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -621.763470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.763470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.294657 (E_RNA) where: Base-Base interactions energy: -460.115 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.001 local terms energy: -163.867080 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -630.012564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.012564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.192421 (E_RNA) where: Base-Base interactions energy: -462.555 where: short stacking energy: -179.712 Base-Backbone interact. energy: -0.577 local terms energy: -167.060570 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -626.244300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.244300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.519855 (E_RNA) where: Base-Base interactions energy: -469.718 where: short stacking energy: -180.801 Base-Backbone interact. energy: -0.404 local terms energy: -156.397753 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -49.866 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -600.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269773 (E_RNA) where: Base-Base interactions energy: -451.906 where: short stacking energy: -172.293 Base-Backbone interact. energy: -0.004 local terms energy: -149.360334 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -600.947477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.947477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.097256 (E_RNA) where: Base-Base interactions energy: -468.437 where: short stacking energy: -176.590 Base-Backbone interact. energy: -0.240 local terms energy: -132.419865 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -48.585 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -528.856312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.856312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.959998 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -148.003 Base-Backbone interact. energy: 2.408 local terms energy: -126.943666 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -536.302817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.302817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.380559 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.476 local terms energy: -124.588307 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -640.578249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.578249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.867540 (E_RNA) where: Base-Base interactions energy: -470.710 where: short stacking energy: -183.898 Base-Backbone interact. energy: -0.001 local terms energy: -170.156799 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.547 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: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -631.467792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.467792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.540720 (E_RNA) where: Base-Base interactions energy: -474.346 where: short stacking energy: -183.128 Base-Backbone interact. energy: -0.122 local terms energy: -157.072459 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -632.456343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.456343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.567072 (E_RNA) where: Base-Base interactions energy: -468.243 where: short stacking energy: -178.288 Base-Backbone interact. energy: -0.007 local terms energy: -164.316608 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -624.525153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.525153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.179523 (E_RNA) where: Base-Base interactions energy: -469.683 where: short stacking energy: -185.735 Base-Backbone interact. energy: -0.123 local terms energy: -155.374201 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -617.815631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.815631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.051089 (E_RNA) where: Base-Base interactions energy: -463.057 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.001 local terms energy: -154.993740 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -608.980470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.980470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063364 (E_RNA) where: Base-Base interactions energy: -451.213 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.126 local terms energy: -157.724077 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.540 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -590.054528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278543 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.005 local terms energy: -150.425140 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -578.788565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.788565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533613 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.003 local terms energy: -136.148142 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -533.549183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.549183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.615530 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.546 local terms energy: -126.275343 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -40.814 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -519.455633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.455633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671217 (E_RNA) where: Base-Base interactions energy: -390.814 where: short stacking energy: -147.760 Base-Backbone interact. energy: -1.552 local terms energy: -132.305012 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -642.206820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.206820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.373243 (E_RNA) where: Base-Base interactions energy: -466.683 where: short stacking energy: -182.042 Base-Backbone interact. energy: -0.238 local terms energy: -175.451489 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -636.413282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.413282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.768562 (E_RNA) where: Base-Base interactions energy: -474.919 where: short stacking energy: -182.977 Base-Backbone interact. energy: -0.001 local terms energy: -161.848732 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.204 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -621.467497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.467497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.581912 (E_RNA) where: Base-Base interactions energy: -466.099 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.000 local terms energy: -155.482281 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -625.267170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.267170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.473062 (E_RNA) where: Base-Base interactions energy: -466.857 where: short stacking energy: -180.665 Base-Backbone interact. energy: -0.122 local terms energy: -158.494237 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.090 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: 249 Temperature: 1.100000 Total energy: -610.883734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.883734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.090178 (E_RNA) where: Base-Base interactions energy: -466.668 where: short stacking energy: -179.781 Base-Backbone interact. energy: -0.002 local terms energy: -144.420378 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.248 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -600.156715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.156715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.250291 (E_RNA) where: Base-Base interactions energy: -455.167 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.003 local terms energy: -145.080631 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.517 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: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -598.628955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.628955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939297 (E_RNA) where: Base-Base interactions energy: -450.023 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.001 local terms energy: -148.915246 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -584.198848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220949 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.007 local terms energy: -135.588687 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -47.935 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -550.043973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.680754 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -157.528 Base-Backbone interact. energy: 0.056 local terms energy: -136.303630 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -529.577348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.060214 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -148.793 Base-Backbone interact. energy: 2.687 local terms energy: -124.317463 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -644.660991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.660991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.087135 (E_RNA) where: Base-Base interactions energy: -481.491 where: short stacking energy: -185.768 Base-Backbone interact. energy: -0.198 local terms energy: -164.802109 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -636.565109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.565109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.766943 (E_RNA) where: Base-Base interactions energy: -478.487 where: short stacking energy: -185.930 Base-Backbone interact. energy: -0.045 local terms energy: -158.234463 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -51.079 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -632.214122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.214122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.517304 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -186.823 Base-Backbone interact. energy: -0.211 local terms energy: -158.007383 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -629.237597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.237597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.348033 (E_RNA) where: Base-Base interactions energy: -471.018 where: short stacking energy: -182.822 Base-Backbone interact. energy: -0.001 local terms energy: -158.329163 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.523 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -606.036994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.243395 (E_RNA) where: Base-Base interactions energy: -462.617 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.015 local terms energy: -143.803529 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -606.799061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631133 (E_RNA) where: Base-Base interactions energy: -457.785 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.046 local terms energy: -149.800704 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.034 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: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -592.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506093 (E_RNA) where: Base-Base interactions energy: -452.785 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.002 local terms energy: -139.719709 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.669 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: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -593.118662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.118662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578590 (E_RNA) where: Base-Base interactions energy: -445.080 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.001 local terms energy: -148.497598 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.344 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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -537.142699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.490334 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -154.160 Base-Backbone interact. energy: 0.171 local terms energy: -129.467241 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -533.044686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.797934 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.204 local terms energy: -132.671164 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -635.090785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.090785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.512046 (E_RNA) where: Base-Base interactions energy: -471.294 where: short stacking energy: -182.291 Base-Backbone interact. energy: -0.045 local terms energy: -166.198076 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -644.495585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.495585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.658357 (E_RNA) where: Base-Base interactions energy: -478.034 where: short stacking energy: -183.855 Base-Backbone interact. energy: -0.124 local terms energy: -166.500041 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.462 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -641.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.823003 (E_RNA) where: Base-Base interactions energy: -473.095 where: short stacking energy: -180.793 Base-Backbone interact. energy: -0.123 local terms energy: -168.605092 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -622.261329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.261329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.719106 (E_RNA) where: Base-Base interactions energy: -473.561 where: short stacking energy: -182.202 Base-Backbone interact. energy: -0.001 local terms energy: -149.156514 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -610.435967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123901 (E_RNA) where: Base-Base interactions energy: -455.565 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.018 local terms energy: -155.541219 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -603.271240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696565 (E_RNA) where: Base-Base interactions energy: -456.996 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.009 local terms energy: -146.691790 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -611.702544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.920823 (E_RNA) where: Base-Base interactions energy: -451.589 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.014 local terms energy: -160.316985 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -530.399613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.399613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.015698 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -147.986 Base-Backbone interact. energy: 0.601 local terms energy: -129.010179 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 4.616 (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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -586.031248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.031248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411719 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -149.698789 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -514.200072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.200072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178164 (E_RNA) where: Base-Base interactions energy: -398.001 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.265 local terms energy: -116.911667 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -36.784 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -651.737925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.737925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.765937 (E_RNA) where: Base-Base interactions energy: -484.679 where: short stacking energy: -187.364 Base-Backbone interact. energy: -0.001 local terms energy: -167.086240 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -637.498768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.498768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.605993 (E_RNA) where: Base-Base interactions energy: -473.216 where: short stacking energy: -177.992 Base-Backbone interact. energy: -0.001 local terms energy: -164.388835 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.855 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -629.623273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.623273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.804501 (E_RNA) where: Base-Base interactions energy: -471.546 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.058 local terms energy: -158.200974 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -615.919128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.919128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.999560 (E_RNA) where: Base-Base interactions energy: -465.388 where: short stacking energy: -178.086 Base-Backbone interact. energy: -0.002 local terms energy: -150.609924 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.313 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -607.601576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735884 (E_RNA) where: Base-Base interactions energy: -454.423 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.084 local terms energy: -153.228846 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -603.309311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.309311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356836 (E_RNA) where: Base-Base interactions energy: -453.104 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.388 local terms energy: -150.480038 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -599.836208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.836208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075627 (E_RNA) where: Base-Base interactions energy: -455.262 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.239 local terms energy: -144.575278 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -536.223852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.223852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.636617 (E_RNA) where: Base-Base interactions energy: -398.342 where: short stacking energy: -151.083 Base-Backbone interact. energy: 0.967 local terms energy: -141.261294 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -596.262505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678308 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.167 local terms energy: -157.080538 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -495.436804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.436804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.705330 (E_RNA) where: Base-Base interactions energy: -353.648 where: short stacking energy: -129.344 Base-Backbone interact. energy: -1.352 local terms energy: -142.705092 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -36.951 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -644.857177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.857177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.067631 (E_RNA) where: Base-Base interactions energy: -474.944 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.000 local terms energy: -170.475674 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.210 (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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -635.772571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.772571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.019647 (E_RNA) where: Base-Base interactions energy: -479.984 where: short stacking energy: -183.125 Base-Backbone interact. energy: -0.001 local terms energy: -156.034763 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -46.946 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -628.558368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.558368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.769645 (E_RNA) where: Base-Base interactions energy: -472.676 where: short stacking energy: -184.409 Base-Backbone interact. energy: -0.002 local terms energy: -156.091965 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -622.019832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.019832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.393189 (E_RNA) where: Base-Base interactions energy: -469.720 where: short stacking energy: -180.043 Base-Backbone interact. energy: -0.211 local terms energy: -152.461386 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -49.280 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -609.762520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.762520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874075 (E_RNA) where: Base-Base interactions energy: -455.238 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.000 local terms energy: -154.635566 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -607.577373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.577373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889936 (E_RNA) where: Base-Base interactions energy: -454.169 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.446 local terms energy: -153.274994 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -47.207 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -595.621409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074167 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.123 local terms energy: -150.370033 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -612.480330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.480330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.592103 (E_RNA) where: Base-Base interactions energy: -455.598 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.578 local terms energy: -156.415785 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -515.180441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.180441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.788944 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.133 local terms energy: -116.775214 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -505.432620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.234756 (E_RNA) where: Base-Base interactions energy: -395.813 where: short stacking energy: -138.852 Base-Backbone interact. energy: 5.524 local terms energy: -115.946093 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -642.664334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.664334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.018341 (E_RNA) where: Base-Base interactions energy: -481.963 where: short stacking energy: -185.106 Base-Backbone interact. energy: -0.002 local terms energy: -161.053066 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.168 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -637.712018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.712018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.884634 (E_RNA) where: Base-Base interactions energy: -474.262 where: short stacking energy: -181.995 Base-Backbone interact. energy: -0.173 local terms energy: -163.449774 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.662 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: 254 Temperature: 1.000000 Total energy: -633.796905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.796905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.117946 (E_RNA) where: Base-Base interactions energy: -466.991 where: short stacking energy: -180.429 Base-Backbone interact. energy: -0.167 local terms energy: -166.960097 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -49.343 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -616.702524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.702524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.858170 (E_RNA) where: Base-Base interactions energy: -460.517 where: short stacking energy: -176.936 Base-Backbone interact. energy: -0.000 local terms energy: -156.340709 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.863 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: 254 Temperature: 1.100000 Total energy: -610.453735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.453735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.490819 (E_RNA) where: Base-Base interactions energy: -462.836 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.042 local terms energy: -147.612095 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.489 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -598.768263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078437 (E_RNA) where: Base-Base interactions energy: -449.121 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.005 local terms energy: -149.952501 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -600.894198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.894198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424716 (E_RNA) where: Base-Base interactions energy: -451.409 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.002 local terms energy: -150.248942 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -595.001040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485870 (E_RNA) where: Base-Base interactions energy: -449.916 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.001 local terms energy: -145.568613 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.206 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: 254 Temperature: 1.300000 Total energy: -527.435982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.435982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.645513 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.105 local terms energy: -132.198060 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -520.168086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.168086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.364088 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -147.621 Base-Backbone interact. energy: 3.538 local terms energy: -133.775329 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -641.517258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.517258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.787695 (E_RNA) where: Base-Base interactions energy: -484.070 where: short stacking energy: -185.879 Base-Backbone interact. energy: -0.002 local terms energy: -157.715742 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -639.660229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.660229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.790715 (E_RNA) where: Base-Base interactions energy: -469.785 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.239 local terms energy: -169.766196 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -631.066723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.066723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.121952 (E_RNA) where: Base-Base interactions energy: -463.997 where: short stacking energy: -179.983 Base-Backbone interact. energy: -0.002 local terms energy: -167.129110 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.055 (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: 255 Temperature: 1.050000 Total energy: -616.925451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.925451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.080085 (E_RNA) where: Base-Base interactions energy: -464.430 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.001 local terms energy: -152.650016 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -616.447213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.447213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.823325 (E_RNA) where: Base-Base interactions energy: -457.767 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.041 local terms energy: -159.014904 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -606.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.366319 (E_RNA) where: Base-Base interactions energy: -457.060 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.402 local terms energy: -150.237554 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.647 (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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -579.834321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.834321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162449 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -163.952 Base-Backbone interact. energy: 0.414 local terms energy: -148.968122 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -587.370056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.370056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040011 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.159 local terms energy: -141.520087 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -522.260646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.851189 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -151.484 Base-Backbone interact. energy: 0.076 local terms energy: -127.782166 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -533.478638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277673 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.900 local terms energy: -134.343041 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -645.977979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.977979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.194103 (E_RNA) where: Base-Base interactions energy: -475.398 where: short stacking energy: -183.899 Base-Backbone interact. energy: -0.052 local terms energy: -170.744478 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -637.759899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.759899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.792596 (E_RNA) where: Base-Base interactions energy: -474.040 where: short stacking energy: -181.329 Base-Backbone interact. energy: -0.123 local terms energy: -163.630017 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -51.958 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -620.026956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.026956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.290350 (E_RNA) where: Base-Base interactions energy: -464.802 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.002 local terms energy: -155.486669 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -624.032552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.032552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.184437 (E_RNA) where: Base-Base interactions energy: -464.829 where: short stacking energy: -179.216 Base-Backbone interact. energy: -0.001 local terms energy: -159.354539 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -623.128696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.128696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.343555 (E_RNA) where: Base-Base interactions energy: -455.050 where: short stacking energy: -179.450 Base-Backbone interact. energy: -0.001 local terms energy: -168.293211 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -603.126909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.126909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404201 (E_RNA) where: Base-Base interactions energy: -457.738 where: short stacking energy: -178.051 Base-Backbone interact. energy: -0.157 local terms energy: -145.509284 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -589.697645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284685 (E_RNA) where: Base-Base interactions energy: -444.922 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.438 local terms energy: -144.924851 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -596.523810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820091 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.240 local terms energy: -145.798501 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.912 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: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -539.085664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.085664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926725 (E_RNA) where: Base-Base interactions energy: -416.449 where: short stacking energy: -157.750 Base-Backbone interact. energy: -1.153 local terms energy: -122.325312 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -496.352813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.319595 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.205 local terms energy: -131.976751 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -37.307 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -639.195797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.195797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.565567 (E_RNA) where: Base-Base interactions energy: -475.891 where: short stacking energy: -182.117 Base-Backbone interact. energy: -0.580 local terms energy: -163.093906 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.269 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -637.127402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.127402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.221310 (E_RNA) where: Base-Base interactions energy: -479.521 where: short stacking energy: -182.826 Base-Backbone interact. energy: -0.001 local terms energy: -159.477816 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -636.712955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.712955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.922755 (E_RNA) where: Base-Base interactions energy: -471.169 where: short stacking energy: -178.869 Base-Backbone interact. energy: -0.082 local terms energy: -165.672007 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.308 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -629.094976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.094976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.485662 (E_RNA) where: Base-Base interactions energy: -465.293 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.000 local terms energy: -164.192432 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -617.461951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.461951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.802542 (E_RNA) where: Base-Base interactions energy: -456.680 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.001 local terms energy: -161.121786 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -616.260123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.260123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.583950 (E_RNA) where: Base-Base interactions energy: -459.283 where: short stacking energy: -180.560 Base-Backbone interact. energy: -0.000 local terms energy: -157.300800 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -602.754995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306985 (E_RNA) where: Base-Base interactions energy: -451.386 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.001 local terms energy: -151.919744 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -592.447057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677063 (E_RNA) where: Base-Base interactions energy: -451.030 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.286 local terms energy: -141.361615 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -543.462367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.462367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.807428 (E_RNA) where: Base-Base interactions energy: -410.176 where: short stacking energy: -153.898 Base-Backbone interact. energy: 0.515 local terms energy: -136.146641 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 2.345 (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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -504.638844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.583631 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.610 local terms energy: -119.608477 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 3.945 (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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -639.669874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.669874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.841309 (E_RNA) where: Base-Base interactions energy: -482.947 where: short stacking energy: -187.556 Base-Backbone interact. energy: -0.004 local terms energy: -157.212335 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -636.084516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.084516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.270409 (E_RNA) where: Base-Base interactions energy: -474.881 where: short stacking energy: -184.766 Base-Backbone interact. energy: -0.002 local terms energy: -161.387119 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -51.219 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -636.815149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.815149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.078973 (E_RNA) where: Base-Base interactions energy: -477.731 where: short stacking energy: -184.745 Base-Backbone interact. energy: -0.014 local terms energy: -159.334481 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.335 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -624.580156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.580156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.857469 (E_RNA) where: Base-Base interactions energy: -450.696 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.000 local terms energy: -174.161202 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -52.057 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: 258 Temperature: 1.100000 Total energy: -615.434877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.659603 (E_RNA) where: Base-Base interactions energy: -456.348 where: short stacking energy: -182.399 Base-Backbone interact. energy: -0.008 local terms energy: -159.304319 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.371 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: 258 Temperature: 1.150000 Total energy: -600.271953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.271953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711531 (E_RNA) where: Base-Base interactions energy: -461.184 where: short stacking energy: -181.010 Base-Backbone interact. energy: -0.051 local terms energy: -139.476703 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -598.696913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.696913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.120441 (E_RNA) where: Base-Base interactions energy: -456.975 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.575 local terms energy: -141.570755 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -591.143808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303312 (E_RNA) where: Base-Base interactions energy: -456.743 where: short stacking energy: -177.405 Base-Backbone interact. energy: -0.220 local terms energy: -134.340534 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.091 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -528.692230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.692230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.334326 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -153.881 Base-Backbone interact. energy: 7.842 local terms energy: -132.538450 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -495.278257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.278257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.036934 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -144.862 Base-Backbone interact. energy: -1.359 local terms energy: -121.605858 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -637.582591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.582591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.849656 (E_RNA) where: Base-Base interactions energy: -477.151 where: short stacking energy: -182.482 Base-Backbone interact. energy: -0.001 local terms energy: -160.696957 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -636.431169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.431169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.552640 (E_RNA) where: Base-Base interactions energy: -478.296 where: short stacking energy: -182.361 Base-Backbone interact. energy: -0.198 local terms energy: -158.057902 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -635.542650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.542650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.728539 (E_RNA) where: Base-Base interactions energy: -468.869 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.009 local terms energy: -166.850662 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -630.892742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.892742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.092035 (E_RNA) where: Base-Base interactions energy: -470.011 where: short stacking energy: -181.836 Base-Backbone interact. energy: -0.157 local terms energy: -160.924263 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -618.225798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.225798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.473194 (E_RNA) where: Base-Base interactions energy: -466.189 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.001 local terms energy: -154.179290 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -609.744771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.744771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112313 (E_RNA) where: Base-Base interactions energy: -461.659 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.156 local terms energy: -148.297057 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -615.459846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.459846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.817793 (E_RNA) where: Base-Base interactions energy: -459.287 where: short stacking energy: -177.332 Base-Backbone interact. energy: -0.172 local terms energy: -156.358590 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.181 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -603.482256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.482256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.112472 (E_RNA) where: Base-Base interactions energy: -448.333 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.000 local terms energy: -155.779322 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -46.596 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: 259 Temperature: 1.300000 Total energy: -530.637080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.637080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507479 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -156.654 Base-Backbone interact. energy: 3.249 local terms energy: -132.232974 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -479.372270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.042505 (E_RNA) where: Base-Base interactions energy: -371.512 where: short stacking energy: -138.153 Base-Backbone interact. energy: 2.376 local terms energy: -113.906908 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -34.666 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -638.474926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.474926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.595113 (E_RNA) where: Base-Base interactions energy: -472.616 where: short stacking energy: -177.868 Base-Backbone interact. energy: -0.318 local terms energy: -165.660293 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -644.323669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.323669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.366047 (E_RNA) where: Base-Base interactions energy: -476.614 where: short stacking energy: -183.336 Base-Backbone interact. energy: -0.001 local terms energy: -167.750700 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.908 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: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -622.481905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.481905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.590769 (E_RNA) where: Base-Base interactions energy: -464.005 where: short stacking energy: -177.633 Base-Backbone interact. energy: -0.000 local terms energy: -158.585633 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.695 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -622.219585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.219585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.418163 (E_RNA) where: Base-Base interactions energy: -467.437 where: short stacking energy: -184.046 Base-Backbone interact. energy: -0.626 local terms energy: -154.355503 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -616.810114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.810114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.948150 (E_RNA) where: Base-Base interactions energy: -462.893 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.002 local terms energy: -154.052623 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -610.910658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.910658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.279520 (E_RNA) where: Base-Base interactions energy: -452.040 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.233 local terms energy: -159.006778 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -598.988878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.185234 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.076 local terms energy: -153.145304 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -48.396 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: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -596.112669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.112669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.351434 (E_RNA) where: Base-Base interactions energy: -455.311 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.010 local terms energy: -141.030776 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.040 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: 260 Temperature: 1.300000 Total energy: -498.592848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.592848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.199614 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -143.965 Base-Backbone interact. energy: 1.098 local terms energy: -122.612464 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -506.817301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.817301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305339 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -149.152 Base-Backbone interact. energy: -1.404 local terms energy: -118.675824 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -641.338305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.338305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.587923 (E_RNA) where: Base-Base interactions energy: -474.341 where: short stacking energy: -182.046 Base-Backbone interact. energy: -0.042 local terms energy: -167.204182 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -643.676324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.676324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.783736 (E_RNA) where: Base-Base interactions energy: -473.487 where: short stacking energy: -181.372 Base-Backbone interact. energy: -0.338 local terms energy: -169.958768 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.212 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -637.889663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.889663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.228966 (E_RNA) where: Base-Base interactions energy: -473.563 where: short stacking energy: -186.897 Base-Backbone interact. energy: -0.122 local terms energy: -164.544387 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.280 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: 261 Temperature: 1.050000 Total energy: -623.751508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.751508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.838692 (E_RNA) where: Base-Base interactions energy: -468.020 where: short stacking energy: -185.626 Base-Backbone interact. energy: -0.287 local terms energy: -155.532142 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -48.926 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -618.791715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.791715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.878455 (E_RNA) where: Base-Base interactions energy: -463.951 where: short stacking energy: -176.911 Base-Backbone interact. energy: -0.000 local terms energy: -160.954259 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -606.776000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.052866 (E_RNA) where: Base-Base interactions energy: -453.881 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.122 local terms energy: -153.049698 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -601.133317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489151 (E_RNA) where: Base-Base interactions energy: -463.222 where: short stacking energy: -177.144 Base-Backbone interact. energy: -0.212 local terms energy: -138.055826 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -48.584 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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -603.755019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.755019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994301 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.599 local terms energy: -158.308095 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -52.012 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: 261 Temperature: 1.300000 Total energy: -506.767301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.812956 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -151.399 Base-Backbone interact. energy: 3.469 local terms energy: -116.014783 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 4.046 (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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -524.281523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.281523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116542 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.602 local terms energy: -124.792484 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -645.575280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.575280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.683597 (E_RNA) where: Base-Base interactions energy: -479.736 where: short stacking energy: -184.776 Base-Backbone interact. energy: -0.003 local terms energy: -165.944501 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -637.886588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.886588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.219124 (E_RNA) where: Base-Base interactions energy: -479.293 where: short stacking energy: -180.879 Base-Backbone interact. energy: -0.052 local terms energy: -158.873959 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -631.054809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.054809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.515877 (E_RNA) where: Base-Base interactions energy: -467.050 where: short stacking energy: -185.619 Base-Backbone interact. energy: -0.240 local terms energy: -164.225932 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -47.795 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -625.917776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.473654 (E_RNA) where: Base-Base interactions energy: -471.432 where: short stacking energy: -182.915 Base-Backbone interact. energy: -0.003 local terms energy: -155.038926 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -624.543233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.543233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.727627 (E_RNA) where: Base-Base interactions energy: -466.271 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.002 local terms energy: -158.903561 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -611.940956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.384376 (E_RNA) where: Base-Base interactions energy: -456.228 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.004 local terms energy: -159.328350 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -609.560947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.560947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872526 (E_RNA) where: Base-Base interactions energy: -452.827 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.005 local terms energy: -157.040939 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -601.951549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.951549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.150547 (E_RNA) where: Base-Base interactions energy: -467.476 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.000 local terms energy: -134.674719 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -46.234 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -532.863355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.863355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429268 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.219 local terms energy: -128.769307 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -503.970003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.970003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.862263 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -133.871 Base-Backbone interact. energy: 0.909 local terms energy: -132.055433 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -650.782522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.782522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.974079 (E_RNA) where: Base-Base interactions energy: -483.361 where: short stacking energy: -190.580 Base-Backbone interact. energy: -0.338 local terms energy: -167.274381 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -641.646765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.646765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.730001 (E_RNA) where: Base-Base interactions energy: -473.911 where: short stacking energy: -185.031 Base-Backbone interact. energy: -0.003 local terms energy: -168.273451 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -629.503573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.503573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.789649 (E_RNA) where: Base-Base interactions energy: -479.160 where: short stacking energy: -184.876 Base-Backbone interact. energy: -0.003 local terms energy: -150.626539 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -48.786 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -617.519362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.519362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.607369 (E_RNA) where: Base-Base interactions energy: -464.883 where: short stacking energy: -178.401 Base-Backbone interact. energy: -0.001 local terms energy: -152.723857 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.793 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: 263 Temperature: 1.100000 Total energy: -630.365889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.365889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.713702 (E_RNA) where: Base-Base interactions energy: -470.431 where: short stacking energy: -184.306 Base-Backbone interact. energy: -0.001 local terms energy: -160.282320 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -605.674204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089460 (E_RNA) where: Base-Base interactions energy: -456.392 where: short stacking energy: -179.539 Base-Backbone interact. energy: -0.044 local terms energy: -149.654177 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -47.610 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -596.702209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857063 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.503 local terms energy: -150.149284 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -543.889659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.889659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011441 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.944 local terms energy: -139.857376 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -577.685193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.903193 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.000 local terms energy: -139.760404 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -47.408 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: 263 Temperature: 1.350000 Total energy: -498.214159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.133228 (E_RNA) where: Base-Base interactions energy: -390.691 where: short stacking energy: -146.401 Base-Backbone interact. energy: 2.280 local terms energy: -110.722293 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -640.405851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.405851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.468164 (E_RNA) where: Base-Base interactions energy: -478.091 where: short stacking energy: -183.566 Base-Backbone interact. energy: -0.279 local terms energy: -162.098530 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -631.768234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.768234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.971377 (E_RNA) where: Base-Base interactions energy: -472.417 where: short stacking energy: -177.201 Base-Backbone interact. energy: -0.239 local terms energy: -159.315147 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -627.001251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.001251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.263289 (E_RNA) where: Base-Base interactions energy: -457.545 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.002 local terms energy: -169.716488 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -614.799903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.799903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.940441 (E_RNA) where: Base-Base interactions energy: -459.944 where: short stacking energy: -178.629 Base-Backbone interact. energy: -0.160 local terms energy: -154.836622 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -613.671592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.671592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.875821 (E_RNA) where: Base-Base interactions energy: -465.119 where: short stacking energy: -178.420 Base-Backbone interact. energy: -0.001 local terms energy: -148.755557 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -609.017873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.017873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373099 (E_RNA) where: Base-Base interactions energy: -455.379 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.001 local terms energy: -153.993662 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -601.634088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.634088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824561 (E_RNA) where: Base-Base interactions energy: -456.563 where: short stacking energy: -182.680 Base-Backbone interact. energy: -0.046 local terms energy: -145.215805 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -547.542758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559536 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -158.999 Base-Backbone interact. energy: 2.201 local terms energy: -139.310632 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -585.801815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.801815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200771 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -165.325 Base-Backbone interact. energy: -1.162 local terms energy: -138.505622 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -500.183074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.183074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.911358 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -139.872 Base-Backbone interact. energy: -0.637 local terms energy: -122.925391 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 1.728 (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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -643.396907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.396907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.485915 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -185.333 Base-Backbone interact. energy: -0.001 local terms energy: -167.635041 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -51.964 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: 265 Temperature: 0.950000 Total energy: -636.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.022590 (E_RNA) where: Base-Base interactions energy: -480.204 where: short stacking energy: -185.644 Base-Backbone interact. energy: -0.125 local terms energy: -156.693793 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -626.656522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.656522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.865989 (E_RNA) where: Base-Base interactions energy: -466.537 where: short stacking energy: -181.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.328491 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -617.646764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.646764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.716450 (E_RNA) where: Base-Base interactions energy: -460.406 where: short stacking energy: -177.436 Base-Backbone interact. energy: -0.046 local terms energy: -157.264485 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.553 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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -601.234134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507742 (E_RNA) where: Base-Base interactions energy: -453.227 where: short stacking energy: -174.470 Base-Backbone interact. energy: -0.042 local terms energy: -148.238709 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -607.775546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.775546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.010463 (E_RNA) where: Base-Base interactions energy: -449.141 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.002 local terms energy: -158.969730 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -608.723824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.723824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.000147 (E_RNA) where: Base-Base interactions energy: -454.650 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.002 local terms energy: -154.348361 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.937 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -601.198919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.198919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480416 (E_RNA) where: Base-Base interactions energy: -455.651 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.002 local terms energy: -145.827570 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -544.102926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.102926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.496191 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -158.307 Base-Backbone interact. energy: 0.685 local terms energy: -120.576355 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -515.106151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.106151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.084195 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -146.099 Base-Backbone interact. energy: -0.393 local terms energy: -130.552300 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 3.978 (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: 266 Temperature: 0.900000 Total energy: -646.835031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.835031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.038679 (E_RNA) where: Base-Base interactions energy: -472.755 where: short stacking energy: -182.277 Base-Backbone interact. energy: -0.000 local terms energy: -174.283633 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -635.010132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.010132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.234644 (E_RNA) where: Base-Base interactions energy: -472.083 where: short stacking energy: -183.973 Base-Backbone interact. energy: 0.028 local terms energy: -163.179490 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -624.549871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.549871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.159870 (E_RNA) where: Base-Base interactions energy: -467.378 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.048 local terms energy: -157.733185 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.829 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -615.791228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.791228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.050054 (E_RNA) where: Base-Base interactions energy: -462.373 where: short stacking energy: -177.623 Base-Backbone interact. energy: -0.085 local terms energy: -153.592344 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -611.069388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.069388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253729 (E_RNA) where: Base-Base interactions energy: -460.061 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.008 local terms energy: -151.331696 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -602.725941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.725941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039331 (E_RNA) where: Base-Base interactions energy: -446.194 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.135 local terms energy: -156.710444 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -586.189503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.567758 (E_RNA) where: Base-Base interactions energy: -448.533 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.001 local terms energy: -138.033992 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -596.467482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.467482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.523084 (E_RNA) where: Base-Base interactions energy: -455.966 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.643 local terms energy: -139.914498 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -51.069 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -523.868381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192189 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -151.579 Base-Backbone interact. energy: 1.769 local terms energy: -133.697329 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -526.206536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553367 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -145.191 Base-Backbone interact. energy: 0.217 local terms energy: -137.742544 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -642.694033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.694033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.800763 (E_RNA) where: Base-Base interactions energy: -480.163 where: short stacking energy: -186.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.637126 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.949 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: 267 Temperature: 0.950000 Total energy: -637.952064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.952064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.235039 (E_RNA) where: Base-Base interactions energy: -472.163 where: short stacking energy: -185.915 Base-Backbone interact. energy: -0.001 local terms energy: -166.070857 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -52.399 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -624.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.698605 (E_RNA) where: Base-Base interactions energy: -464.740 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.001 local terms energy: -159.957527 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -618.346374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.346374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.548848 (E_RNA) where: Base-Base interactions energy: -465.893 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.161 local terms energy: -152.494755 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.423 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -613.767546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.767546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.150853 (E_RNA) where: Base-Base interactions energy: -468.614 where: short stacking energy: -180.778 Base-Backbone interact. energy: -0.560 local terms energy: -146.042529 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -599.187931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.357447 (E_RNA) where: Base-Base interactions energy: -450.999 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.124 local terms energy: -148.234286 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -584.884120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186729 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.023 local terms energy: -135.913705 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -597.640980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.640980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889773 (E_RNA) where: Base-Base interactions energy: -453.332 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.497 local terms energy: -144.171200 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -522.098408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.098408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.647860 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -145.306 Base-Backbone interact. energy: 3.777 local terms energy: -115.645648 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -522.331558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.037044 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.460 local terms energy: -121.645222 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 2.705 (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: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -635.463281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.463281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.604083 (E_RNA) where: Base-Base interactions energy: -460.836 where: short stacking energy: -180.954 Base-Backbone interact. energy: -0.211 local terms energy: -174.557387 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -52.302 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: 268 Temperature: 0.950000 Total energy: -639.245529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.245529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.384555 (E_RNA) where: Base-Base interactions energy: -480.968 where: short stacking energy: -185.995 Base-Backbone interact. energy: -0.001 local terms energy: -158.415315 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -625.949033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.949033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.193308 (E_RNA) where: Base-Base interactions energy: -467.611 where: short stacking energy: -180.132 Base-Backbone interact. energy: -0.002 local terms energy: -158.580465 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -620.872825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.872825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.440962 (E_RNA) where: Base-Base interactions energy: -469.956 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.131 local terms energy: -151.354443 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -614.968117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.968117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.075303 (E_RNA) where: Base-Base interactions energy: -463.458 where: short stacking energy: -179.470 Base-Backbone interact. energy: -0.001 local terms energy: -151.617093 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -616.234793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.234793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.356072 (E_RNA) where: Base-Base interactions energy: -462.696 where: short stacking energy: -180.777 Base-Backbone interact. energy: -0.002 local terms energy: -154.159484 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -612.110687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.110687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.308788 (E_RNA) where: Base-Base interactions energy: -459.958 where: short stacking energy: -175.860 Base-Backbone interact. energy: -0.002 local terms energy: -152.349073 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.428 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -588.092172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136821 (E_RNA) where: Base-Base interactions energy: -452.084 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.002 local terms energy: -136.051595 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.053 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: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -540.877122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.617163 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.560 local terms energy: -137.986477 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -531.675963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.675963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547536 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -147.815 Base-Backbone interact. energy: -1.324 local terms energy: -137.515916 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -644.457463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.457463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.704207 (E_RNA) where: Base-Base interactions energy: -478.109 where: short stacking energy: -184.552 Base-Backbone interact. energy: -0.001 local terms energy: -166.595072 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.926 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -632.377959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.377959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.558251 (E_RNA) where: Base-Base interactions energy: -469.548 where: short stacking energy: -178.128 Base-Backbone interact. energy: -0.122 local terms energy: -162.887891 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -627.449130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.449130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.531159 (E_RNA) where: Base-Base interactions energy: -465.419 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.042 local terms energy: -162.070322 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -617.023240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.023240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.334755 (E_RNA) where: Base-Base interactions energy: -462.794 where: short stacking energy: -181.128 Base-Backbone interact. energy: -0.022 local terms energy: -154.519005 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -48.531 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -620.132339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.132339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.725353 (E_RNA) where: Base-Base interactions energy: -465.966 where: short stacking energy: -184.033 Base-Backbone interact. energy: -0.000 local terms energy: -154.758658 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -46.919 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -620.131221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.131221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.338507 (E_RNA) where: Base-Base interactions energy: -464.524 where: short stacking energy: -179.283 Base-Backbone interact. energy: -0.002 local terms energy: -155.859970 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -604.333068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558481 (E_RNA) where: Base-Base interactions energy: -459.072 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.004 local terms energy: -145.482446 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -540.823843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.823843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538045 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -158.463 Base-Backbone interact. energy: -1.950 local terms energy: -132.411147 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -576.721105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.721105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980586 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.006 local terms energy: -131.812027 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.205 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -506.635994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.635994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.268809 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -138.310 Base-Backbone interact. energy: 1.354 local terms energy: -128.126743 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -630.890117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.890117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.248759 (E_RNA) where: Base-Base interactions energy: -475.705 where: short stacking energy: -184.272 Base-Backbone interact. energy: -0.819 local terms energy: -154.724146 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -633.160449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.160449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.204211 (E_RNA) where: Base-Base interactions energy: -471.335 where: short stacking energy: -181.020 Base-Backbone interact. energy: -0.414 local terms energy: -161.455200 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -619.750798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.750798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.010025 (E_RNA) where: Base-Base interactions energy: -460.149 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.678 local terms energy: -159.726858 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -626.032999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.032999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.077457 (E_RNA) where: Base-Base interactions energy: -460.442 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.000 local terms energy: -165.635628 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -47.432 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: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -616.814235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.814235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.170323 (E_RNA) where: Base-Base interactions energy: -465.229 where: short stacking energy: -179.891 Base-Backbone interact. energy: -0.001 local terms energy: -151.940894 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -613.066646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.066646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.308727 (E_RNA) where: Base-Base interactions energy: -468.527 where: short stacking energy: -186.490 Base-Backbone interact. energy: -0.395 local terms energy: -144.386941 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -50.822 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -616.732579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.732579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.317299 (E_RNA) where: Base-Base interactions energy: -461.846 where: short stacking energy: -183.138 Base-Backbone interact. energy: -0.002 local terms energy: -155.469326 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -541.373499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004533 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.959 local terms energy: -133.738999 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -589.448257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.702944 (E_RNA) where: Base-Base interactions energy: -450.367 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -139.334876 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.245 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -530.327044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.327044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.620298 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -148.912 Base-Backbone interact. energy: 0.795 local terms energy: -132.869807 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -641.728074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.728074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.880708 (E_RNA) where: Base-Base interactions energy: -474.210 where: short stacking energy: -182.004 Base-Backbone interact. energy: -0.000 local terms energy: -167.670303 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -624.410020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.410020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.634459 (E_RNA) where: Base-Base interactions energy: -468.555 where: short stacking energy: -182.198 Base-Backbone interact. energy: -0.004 local terms energy: -157.703601 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -633.022373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.022373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.122300 (E_RNA) where: Base-Base interactions energy: -474.737 where: short stacking energy: -180.502 Base-Backbone interact. energy: -0.160 local terms energy: -158.224955 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -51.652 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -616.035568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.035568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.172897 (E_RNA) where: Base-Base interactions energy: -468.699 where: short stacking energy: -181.975 Base-Backbone interact. energy: -0.006 local terms energy: -147.467886 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.338 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -616.921502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.921502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.332090 (E_RNA) where: Base-Base interactions energy: -462.524 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.011 local terms energy: -154.797263 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.281 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -607.393663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689950 (E_RNA) where: Base-Base interactions energy: -455.400 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.122 local terms energy: -152.167984 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.282 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -609.489196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763105 (E_RNA) where: Base-Base interactions energy: -456.183 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.437 local terms energy: -153.564101 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -594.308096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.439498 (E_RNA) where: Base-Base interactions energy: -451.308 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.005 local terms energy: -143.125627 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.816 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -519.811812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.811812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.751396 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -147.497 Base-Backbone interact. energy: 3.398 local terms energy: -119.190875 where: bonds (distance) C4'-P energy: -5.219 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -524.810793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.810793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.481533 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -147.838 Base-Backbone interact. energy: 1.685 local terms energy: -135.154596 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -640.036551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.036551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.225785 (E_RNA) where: Base-Base interactions energy: -472.447 where: short stacking energy: -183.670 Base-Backbone interact. energy: -0.012 local terms energy: -167.872563 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -633.631247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.631247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.801545 (E_RNA) where: Base-Base interactions energy: -477.702 where: short stacking energy: -183.304 Base-Backbone interact. energy: -0.000 local terms energy: -156.098912 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -631.089341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.089341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.350516 (E_RNA) where: Base-Base interactions energy: -470.586 where: short stacking energy: -182.460 Base-Backbone interact. energy: -0.127 local terms energy: -160.637047 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -633.844148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.844148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.053465 (E_RNA) where: Base-Base interactions energy: -468.471 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.002 local terms energy: -165.580239 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -51.738 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -624.790716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.790716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.753823 (E_RNA) where: Base-Base interactions energy: -459.545 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.212 local terms energy: -165.997595 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -624.106035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.106035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.247615 (E_RNA) where: Base-Base interactions energy: -462.565 where: short stacking energy: -176.728 Base-Backbone interact. energy: -0.042 local terms energy: -161.640475 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.158 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -599.077035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.077035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591146 (E_RNA) where: Base-Base interactions energy: -457.029 where: short stacking energy: -185.190 Base-Backbone interact. energy: -0.003 local terms energy: -142.559528 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -597.533247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781406 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.001 local terms energy: -147.623335 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.493 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -524.778101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.778101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.487340 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.871 local terms energy: -125.913230 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -521.777485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.777485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.202720 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -148.742 Base-Backbone interact. energy: 0.514 local terms energy: -119.295629 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -646.368046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.368046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419601 (E_RNA) where: Base-Base interactions energy: -478.324 where: short stacking energy: -184.397 Base-Backbone interact. energy: -0.617 local terms energy: -168.007754 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -639.289045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.289045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.380669 (E_RNA) where: Base-Base interactions energy: -475.143 where: short stacking energy: -181.191 Base-Backbone interact. energy: -0.000 local terms energy: -164.237734 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -629.454233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.454233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.575428 (E_RNA) where: Base-Base interactions energy: -470.517 where: short stacking energy: -186.362 Base-Backbone interact. energy: -0.570 local terms energy: -158.488292 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -50.085 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -636.027398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.027398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.046362 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -185.990 Base-Backbone interact. energy: -0.002 local terms energy: -157.987705 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.626 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -616.525402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.525402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.928214 (E_RNA) where: Base-Base interactions energy: -455.421 where: short stacking energy: -178.491 Base-Backbone interact. energy: -0.008 local terms energy: -161.499484 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -601.783790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226687 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.001 local terms energy: -149.526394 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -605.537848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.537848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098341 (E_RNA) where: Base-Base interactions energy: -453.602 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.239 local terms energy: -152.256684 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -45.715 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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -594.281404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573991 (E_RNA) where: Base-Base interactions energy: -454.756 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.001 local terms energy: -139.817034 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -531.302306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.302306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.529900 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.171 local terms energy: -123.704404 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -501.423494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.488859 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -141.390 Base-Backbone interact. energy: -1.000 local terms energy: -121.916270 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -637.499542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.499542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.591997 (E_RNA) where: Base-Base interactions energy: -473.410 where: short stacking energy: -182.173 Base-Backbone interact. energy: -0.082 local terms energy: -164.100459 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -633.019210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.019210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.228055 (E_RNA) where: Base-Base interactions energy: -471.918 where: short stacking energy: -181.579 Base-Backbone interact. energy: -0.857 local terms energy: -160.821811 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -628.453720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.453720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.496533 (E_RNA) where: Base-Base interactions energy: -473.831 where: short stacking energy: -184.282 Base-Backbone interact. energy: -0.001 local terms energy: -154.664658 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -622.677990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.677990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.895135 (E_RNA) where: Base-Base interactions energy: -468.215 where: short stacking energy: -180.475 Base-Backbone interact. energy: -0.003 local terms energy: -154.676971 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.384 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -618.109101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.109101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.692936 (E_RNA) where: Base-Base interactions energy: -456.637 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.001 local terms energy: -162.054759 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -598.208741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723583 (E_RNA) where: Base-Base interactions energy: -458.625 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.001 local terms energy: -140.097594 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -602.296709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342195 (E_RNA) where: Base-Base interactions energy: -457.439 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.042 local terms energy: -144.861340 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -49.802 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -594.606960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860043 (E_RNA) where: Base-Base interactions energy: -445.061 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.043 local terms energy: -149.756172 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -46.839 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -523.192646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.192646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.335256 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -148.618 Base-Backbone interact. energy: -1.129 local terms energy: -123.822560 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -36.105 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -535.738062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.738062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.664998 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -153.102 Base-Backbone interact. energy: 1.440 local terms energy: -136.251229 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -40.915 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -639.234797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.234797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.588067 (E_RNA) where: Base-Base interactions energy: -476.890 where: short stacking energy: -185.975 Base-Backbone interact. energy: -0.123 local terms energy: -162.575182 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.900 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -627.663185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.663185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.972944 (E_RNA) where: Base-Base interactions energy: -467.478 where: short stacking energy: -181.296 Base-Backbone interact. energy: -0.000 local terms energy: -160.617399 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -621.343895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.343895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.473791 (E_RNA) where: Base-Base interactions energy: -469.136 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.177 local terms energy: -152.464752 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -631.853551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.853551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.925696 (E_RNA) where: Base-Base interactions energy: -474.170 where: short stacking energy: -183.201 Base-Backbone interact. energy: -0.005 local terms energy: -157.750659 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -628.341694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.341694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.729520 (E_RNA) where: Base-Base interactions energy: -469.625 where: short stacking energy: -182.640 Base-Backbone interact. energy: -0.162 local terms energy: -158.942806 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -608.013079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.630355 (E_RNA) where: Base-Base interactions energy: -452.909 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.043 local terms energy: -155.678483 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -603.211455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.211455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.439701 (E_RNA) where: Base-Base interactions energy: -456.731 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.042 local terms energy: -146.666958 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.258 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: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -587.126577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477550 (E_RNA) where: Base-Base interactions energy: -448.842 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.025 local terms energy: -138.610896 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -47.326 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -516.353257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.353257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.778833 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.170 local terms energy: -125.430149 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 3.426 (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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -518.958998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.958998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495044 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -144.929 Base-Backbone interact. energy: 2.941 local terms energy: -125.014511 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -638.291986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.291986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.365581 (E_RNA) where: Base-Base interactions energy: -478.691 where: short stacking energy: -186.923 Base-Backbone interact. energy: -0.004 local terms energy: -159.670499 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.229 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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -634.135035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.135035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.566201 (E_RNA) where: Base-Base interactions energy: -469.819 where: short stacking energy: -182.615 Base-Backbone interact. energy: -0.000 local terms energy: -164.746665 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -631.015282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.015282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.326376 (E_RNA) where: Base-Base interactions energy: -467.186 where: short stacking energy: -179.718 Base-Backbone interact. energy: -0.001 local terms energy: -164.139495 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -619.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.955924 (E_RNA) where: Base-Base interactions energy: -473.721 where: short stacking energy: -183.564 Base-Backbone interact. energy: -0.001 local terms energy: -147.799604 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -618.644364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.644364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.710063 (E_RNA) where: Base-Base interactions energy: -468.186 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.033 local terms energy: -151.113418 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -624.748642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.748642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.906247 (E_RNA) where: Base-Base interactions energy: -463.657 where: short stacking energy: -180.596 Base-Backbone interact. energy: -0.014 local terms energy: -161.234686 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -604.278514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.483852 (E_RNA) where: Base-Base interactions energy: -452.035 where: short stacking energy: -177.947 Base-Backbone interact. energy: -0.250 local terms energy: -152.198043 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -600.438493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.052572 (E_RNA) where: Base-Base interactions energy: -448.780 where: short stacking energy: -179.511 Base-Backbone interact. energy: -0.588 local terms energy: -151.685179 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -518.791417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.791417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833403 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -146.796 Base-Backbone interact. energy: 1.125 local terms energy: -126.684785 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -510.181820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.181820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.863636 (E_RNA) where: Base-Base interactions energy: -389.735 where: short stacking energy: -141.928 Base-Backbone interact. energy: -1.065 local terms energy: -121.063791 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -645.039890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.039890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.124991 (E_RNA) where: Base-Base interactions energy: -479.674 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.000 local terms energy: -165.450990 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.049 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -639.800299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.800299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.959307 (E_RNA) where: Base-Base interactions energy: -482.453 where: short stacking energy: -186.024 Base-Backbone interact. energy: -0.000 local terms energy: -157.653972 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -632.413715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.413715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.684512 (E_RNA) where: Base-Base interactions energy: -469.333 where: short stacking energy: -182.572 Base-Backbone interact. energy: -0.477 local terms energy: -162.874479 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -617.423699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.423699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.551833 (E_RNA) where: Base-Base interactions energy: -469.165 where: short stacking energy: -187.338 Base-Backbone interact. energy: -0.165 local terms energy: -150.789874 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -615.107176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.107176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.600771 (E_RNA) where: Base-Base interactions energy: -459.012 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.004 local terms energy: -159.270470 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -608.760966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.760966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127692 (E_RNA) where: Base-Base interactions energy: -463.034 where: short stacking energy: -178.175 Base-Backbone interact. energy: -0.291 local terms energy: -145.802989 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -604.987706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109504 (E_RNA) where: Base-Base interactions energy: -455.611 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.213 local terms energy: -149.285802 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.362 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -607.109937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.109937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521032 (E_RNA) where: Base-Base interactions energy: -463.660 where: short stacking energy: -186.572 Base-Backbone interact. energy: -0.252 local terms energy: -143.609460 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -511.169625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682877 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -149.290 Base-Backbone interact. energy: 2.905 local terms energy: -126.072957 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -529.262013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.262013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757477 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -158.871 Base-Backbone interact. energy: 0.806 local terms energy: -118.229926 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -34.737 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -641.368254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.368254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.454526 (E_RNA) where: Base-Base interactions energy: -479.219 where: short stacking energy: -183.644 Base-Backbone interact. energy: -0.239 local terms energy: -164.452653 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -640.321674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.321674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.475464 (E_RNA) where: Base-Base interactions energy: -477.757 where: short stacking energy: -187.085 Base-Backbone interact. energy: -0.000 local terms energy: -162.718382 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.172 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -628.367977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.367977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.704459 (E_RNA) where: Base-Base interactions energy: -466.028 where: short stacking energy: -179.155 Base-Backbone interact. energy: -0.866 local terms energy: -161.810206 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -618.079390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.079390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.352386 (E_RNA) where: Base-Base interactions energy: -465.547 where: short stacking energy: -180.795 Base-Backbone interact. energy: -0.203 local terms energy: -152.602564 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -46.197 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: 278 Temperature: 1.100000 Total energy: -612.406751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.699483 (E_RNA) where: Base-Base interactions energy: -467.027 where: short stacking energy: -182.125 Base-Backbone interact. energy: -0.003 local terms energy: -152.653211 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -612.767411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.767411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.978500 (E_RNA) where: Base-Base interactions energy: -467.350 where: short stacking energy: -179.899 Base-Backbone interact. energy: -0.001 local terms energy: -145.627591 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -611.362262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.362262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.941692 (E_RNA) where: Base-Base interactions energy: -458.520 where: short stacking energy: -178.818 Base-Backbone interact. energy: -0.170 local terms energy: -153.252018 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -50.519 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -591.598103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.598103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645262 (E_RNA) where: Base-Base interactions energy: -448.509 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.336 local terms energy: -142.800602 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.805 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -529.076874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.990698 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.857 local terms energy: -122.128049 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -514.056500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.056500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.210341 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -156.588 Base-Backbone interact. energy: 3.063 local terms energy: -123.717580 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -644.675637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.675637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.784473 (E_RNA) where: Base-Base interactions energy: -478.344 where: short stacking energy: -184.281 Base-Backbone interact. energy: -0.062 local terms energy: -167.410889 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -639.291096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.291096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628587 (E_RNA) where: Base-Base interactions energy: -467.977 where: short stacking energy: -179.030 Base-Backbone interact. energy: -0.000 local terms energy: -171.651285 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -632.372457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.372457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.596492 (E_RNA) where: Base-Base interactions energy: -469.449 where: short stacking energy: -181.207 Base-Backbone interact. energy: -0.589 local terms energy: -162.558145 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.637 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -625.834766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.834766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.012574 (E_RNA) where: Base-Base interactions energy: -468.954 where: short stacking energy: -179.425 Base-Backbone interact. energy: -0.002 local terms energy: -157.711351 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -612.929540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.929540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.165480 (E_RNA) where: Base-Base interactions energy: -462.986 where: short stacking energy: -180.486 Base-Backbone interact. energy: -0.002 local terms energy: -150.344485 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -615.849944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.849944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.060964 (E_RNA) where: Base-Base interactions energy: -467.338 where: short stacking energy: -184.081 Base-Backbone interact. energy: -0.003 local terms energy: -148.719858 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -595.138283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.138283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454602 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.001 local terms energy: -151.450116 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -597.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274311 (E_RNA) where: Base-Base interactions energy: -450.963 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.223 local terms energy: -147.088624 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.831 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: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -537.721739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.721739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.759634 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -158.222 Base-Backbone interact. energy: 0.373 local terms energy: -122.228406 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -41.095 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: 279 Temperature: 1.350000 Total energy: -504.413728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.413728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.172030 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -147.469 Base-Backbone interact. energy: 0.396 local terms energy: -119.869330 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -641.083141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.083141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.306157 (E_RNA) where: Base-Base interactions energy: -476.457 where: short stacking energy: -187.898 Base-Backbone interact. energy: -0.042 local terms energy: -164.808070 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.163 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -641.372617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.372617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.673106 (E_RNA) where: Base-Base interactions energy: -472.782 where: short stacking energy: -184.207 Base-Backbone interact. energy: -0.156 local terms energy: -168.765606 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -626.185341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.185341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.504935 (E_RNA) where: Base-Base interactions energy: -468.101 where: short stacking energy: -184.479 Base-Backbone interact. energy: -0.000 local terms energy: -158.403203 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.677 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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -628.479319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.479319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.609843 (E_RNA) where: Base-Base interactions energy: -464.826 where: short stacking energy: -177.471 Base-Backbone interact. energy: -0.001 local terms energy: -164.400556 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -618.615280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.615280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871201 (E_RNA) where: Base-Base interactions energy: -458.806 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.000 local terms energy: -160.165411 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -628.995185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.995185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.092511 (E_RNA) where: Base-Base interactions energy: -461.131 where: short stacking energy: -180.624 Base-Backbone interact. energy: -0.609 local terms energy: -167.352614 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.246 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -605.234203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.234203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.586118 (E_RNA) where: Base-Base interactions energy: -456.186 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.028 local terms energy: -149.371575 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -608.770826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.422916 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -178.802 Base-Backbone interact. energy: -0.004 local terms energy: -157.590711 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -516.650617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.650617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.467245 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.265 local terms energy: -133.520474 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -527.612445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.612445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.912747 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -149.380 Base-Backbone interact. energy: 5.658 local terms energy: -125.374512 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -40.333 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -641.162921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.162921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.242726 (E_RNA) where: Base-Base interactions energy: -473.611 where: short stacking energy: -184.094 Base-Backbone interact. energy: -0.361 local terms energy: -167.270802 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -638.129556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.129556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.285957 (E_RNA) where: Base-Base interactions energy: -471.182 where: short stacking energy: -184.009 Base-Backbone interact. energy: -0.002 local terms energy: -167.101892 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -637.444383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.444383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.602112 (E_RNA) where: Base-Base interactions energy: -472.388 where: short stacking energy: -182.464 Base-Backbone interact. energy: -0.122 local terms energy: -166.409366 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -632.238204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.238204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.596186 (E_RNA) where: Base-Base interactions energy: -479.452 where: short stacking energy: -180.519 Base-Backbone interact. energy: -0.576 local terms energy: -152.568307 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -51.010 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -621.689527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.689527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.904211 (E_RNA) where: Base-Base interactions energy: -459.905 where: short stacking energy: -172.796 Base-Backbone interact. energy: 0.309 local terms energy: -163.159131 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -620.221756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.221756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.714275 (E_RNA) where: Base-Base interactions energy: -461.252 where: short stacking energy: -179.164 Base-Backbone interact. energy: -0.228 local terms energy: -159.233837 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -609.154577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763968 (E_RNA) where: Base-Base interactions energy: -453.967 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.001 local terms energy: -155.796110 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -596.666384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038173 (E_RNA) where: Base-Base interactions energy: -448.220 where: short stacking energy: -174.414 Base-Backbone interact. energy: -0.119 local terms energy: -148.699532 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -49.705 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -532.309275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.825642 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -145.696 Base-Backbone interact. energy: 0.999 local terms energy: -135.581018 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.936 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -537.144916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170953 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.646 local terms energy: -132.540743 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -643.905945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.905945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.049378 (E_RNA) where: Base-Base interactions energy: -480.666 where: short stacking energy: -186.013 Base-Backbone interact. energy: -0.001 local terms energy: -163.382425 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.635 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -638.385874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.385874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.525205 (E_RNA) where: Base-Base interactions energy: -469.109 where: short stacking energy: -183.028 Base-Backbone interact. energy: -0.165 local terms energy: -169.251648 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -634.951670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.951670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.199270 (E_RNA) where: Base-Base interactions energy: -474.339 where: short stacking energy: -185.310 Base-Backbone interact. energy: -0.630 local terms energy: -160.229704 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -623.928661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.928661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.051233 (E_RNA) where: Base-Base interactions energy: -457.792 where: short stacking energy: -179.412 Base-Backbone interact. energy: -0.041 local terms energy: -167.028635 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -621.082696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.185926 (E_RNA) where: Base-Base interactions energy: -460.579 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.001 local terms energy: -160.605945 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -601.211262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.361618 (E_RNA) where: Base-Base interactions energy: -444.826 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.005 local terms energy: -156.530439 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -47.529 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -609.398249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.398249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.753186 (E_RNA) where: Base-Base interactions energy: -453.340 where: short stacking energy: -177.118 Base-Backbone interact. energy: -0.290 local terms energy: -156.122412 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -605.107967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.107967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542662 (E_RNA) where: Base-Base interactions energy: -459.830 where: short stacking energy: -179.400 Base-Backbone interact. energy: -0.043 local terms energy: -145.668944 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -47.514 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -533.811162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.811162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966475 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -154.999 Base-Backbone interact. energy: -1.042 local terms energy: -125.244164 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -514.529736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.529736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.048881 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -145.772 Base-Backbone interact. energy: 0.047 local terms energy: -124.989596 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -642.685082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.685082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.972577 (E_RNA) where: Base-Base interactions energy: -477.881 where: short stacking energy: -184.486 Base-Backbone interact. energy: -0.330 local terms energy: -164.762114 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -636.302311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.302311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.587748 (E_RNA) where: Base-Base interactions energy: -476.544 where: short stacking energy: -187.176 Base-Backbone interact. energy: -0.004 local terms energy: -161.060266 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -624.894851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.894851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.974388 (E_RNA) where: Base-Base interactions energy: -461.302 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.591 local terms energy: -163.081508 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.319 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -626.908842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.908842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.077159 (E_RNA) where: Base-Base interactions energy: -464.051 where: short stacking energy: -183.131 Base-Backbone interact. energy: -0.004 local terms energy: -163.213573 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -619.528796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.528796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.593740 (E_RNA) where: Base-Base interactions energy: -458.747 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.003 local terms energy: -160.843375 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -50.907 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -599.863041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.863041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123316 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.609 local terms energy: -150.789449 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -595.115904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656244 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -175.967 Base-Backbone interact. energy: -0.020 local terms energy: -156.987606 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -47.091 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -522.905177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.905177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.363691 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.349 local terms energy: -133.833981 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 3.459 (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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -598.527203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833666 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.429 local terms energy: -150.610224 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -47.684 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: 283 Temperature: 1.350000 Total energy: -488.599805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.599805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.769119 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -136.338 Base-Backbone interact. energy: 1.202 local terms energy: -120.101322 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -643.818626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.818626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.899916 (E_RNA) where: Base-Base interactions energy: -481.467 where: short stacking energy: -183.179 Base-Backbone interact. energy: -0.001 local terms energy: -162.432835 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -640.006041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.006041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.238024 (E_RNA) where: Base-Base interactions energy: -477.903 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.002 local terms energy: -162.663731 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -631.406622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.406622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.786892 (E_RNA) where: Base-Base interactions energy: -466.726 where: short stacking energy: -182.201 Base-Backbone interact. energy: -0.122 local terms energy: -165.042342 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -622.304884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.304884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.443730 (E_RNA) where: Base-Base interactions energy: -469.495 where: short stacking energy: -180.429 Base-Backbone interact. energy: -0.001 local terms energy: -152.947280 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -626.272103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.272103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.493583 (E_RNA) where: Base-Base interactions energy: -470.582 where: short stacking energy: -181.620 Base-Backbone interact. energy: -0.001 local terms energy: -155.910825 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -598.050999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336007 (E_RNA) where: Base-Base interactions energy: -455.245 where: short stacking energy: -179.679 Base-Backbone interact. energy: -0.001 local terms energy: -143.089852 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -603.561955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.561955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.780389 (E_RNA) where: Base-Base interactions energy: -452.884 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.003 local terms energy: -151.935950 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -536.395106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221203 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.128 local terms energy: -131.469350 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -36.683 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -600.351410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.351410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824745 (E_RNA) where: Base-Base interactions energy: -440.545 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.075 local terms energy: -160.204402 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -47.891 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: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -506.358802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.358802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.007656 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -136.382 Base-Backbone interact. energy: -0.033 local terms energy: -133.573276 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -634.124344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.124344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.449140 (E_RNA) where: Base-Base interactions energy: -481.799 where: short stacking energy: -185.983 Base-Backbone interact. energy: -0.369 local terms energy: -152.280843 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -48.864 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: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -631.762004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.762004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.902878 (E_RNA) where: Base-Base interactions energy: -476.594 where: short stacking energy: -184.203 Base-Backbone interact. energy: -0.041 local terms energy: -155.682797 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -640.711327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.711327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.917779 (E_RNA) where: Base-Base interactions energy: -479.615 where: short stacking energy: -182.780 Base-Backbone interact. energy: -0.004 local terms energy: -161.298681 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -51.349 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: 285 Temperature: 1.050000 Total energy: -625.416381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.416381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.722169 (E_RNA) where: Base-Base interactions energy: -465.821 where: short stacking energy: -181.348 Base-Backbone interact. energy: -0.001 local terms energy: -159.900981 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -611.577840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725959 (E_RNA) where: Base-Base interactions energy: -458.126 where: short stacking energy: -179.549 Base-Backbone interact. energy: -0.006 local terms energy: -153.594550 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.011 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -608.389710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.389710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.667997 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.009 local terms energy: -163.467814 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -593.446570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117951 (E_RNA) where: Base-Base interactions energy: -452.381 where: short stacking energy: -177.315 Base-Backbone interact. energy: -0.008 local terms energy: -141.728438 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.780 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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -597.747629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890965 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.164 local terms energy: -152.551854 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -520.611182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.611182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.448904 (E_RNA) where: Base-Base interactions energy: -397.836 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.191 local terms energy: -124.421389 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -519.492440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.492440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.117689 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.443 local terms energy: -124.598663 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -641.229292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.229292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.411660 (E_RNA) where: Base-Base interactions energy: -477.998 where: short stacking energy: -181.657 Base-Backbone interact. energy: -0.003 local terms energy: -163.410196 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -48.104 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: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -641.884032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.884032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.123845 (E_RNA) where: Base-Base interactions energy: -479.963 where: short stacking energy: -183.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.160580 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.666 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -633.139507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.139507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.351502 (E_RNA) where: Base-Base interactions energy: -476.941 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.001 local terms energy: -157.596573 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -624.076923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.076923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.355213 (E_RNA) where: Base-Base interactions energy: -466.747 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.001 local terms energy: -157.607364 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -610.535246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.535246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.827302 (E_RNA) where: Base-Base interactions energy: -462.042 where: short stacking energy: -178.404 Base-Backbone interact. energy: -0.160 local terms energy: -150.604743 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -601.659406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867523 (E_RNA) where: Base-Base interactions energy: -450.680 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.043 local terms energy: -151.144927 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.779 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -604.776414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.776414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825436 (E_RNA) where: Base-Base interactions energy: -464.797 where: short stacking energy: -178.662 Base-Backbone interact. energy: -0.001 local terms energy: -140.027327 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.498 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -597.800264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899601 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.319 local terms energy: -152.861034 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.591 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -528.954983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652412 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.322 local terms energy: -131.351139 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -535.347567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.347567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.987114 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -153.081 Base-Backbone interact. energy: 1.124 local terms energy: -136.527296 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 3.640 (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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -646.530769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.530769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.842997 (E_RNA) where: Base-Base interactions energy: -484.670 where: short stacking energy: -190.851 Base-Backbone interact. energy: -0.001 local terms energy: -162.172060 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -641.441073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.441073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.654867 (E_RNA) where: Base-Base interactions energy: -469.029 where: short stacking energy: -183.142 Base-Backbone interact. energy: -0.002 local terms energy: -172.623980 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -49.666 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -631.198405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.198405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.346617 (E_RNA) where: Base-Base interactions energy: -472.285 where: short stacking energy: -180.481 Base-Backbone interact. energy: -0.002 local terms energy: -159.963537 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -617.475389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.475389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.656153 (E_RNA) where: Base-Base interactions energy: -463.277 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.044 local terms energy: -154.335501 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.340 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: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -611.966945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.966945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353637 (E_RNA) where: Base-Base interactions energy: -461.887 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.240 local terms energy: -150.226125 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.876 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -609.432621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751616 (E_RNA) where: Base-Base interactions energy: -452.986 where: short stacking energy: -176.344 Base-Backbone interact. energy: -0.316 local terms energy: -158.150891 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -600.726195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850233 (E_RNA) where: Base-Base interactions energy: -453.508 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.001 local terms energy: -147.341740 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.139 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -599.204297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499696 (E_RNA) where: Base-Base interactions energy: -446.204 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.079 local terms energy: -153.216439 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -49.047 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -522.174195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034050 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.364 local terms energy: -131.346851 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -527.606276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.606276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.563650 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.430 local terms energy: -132.113578 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -640.469644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.469644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.702197 (E_RNA) where: Base-Base interactions energy: -483.053 where: short stacking energy: -187.146 Base-Backbone interact. energy: -0.000 local terms energy: -158.772832 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -640.189643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.189643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.396112 (E_RNA) where: Base-Base interactions energy: -475.550 where: short stacking energy: -186.189 Base-Backbone interact. energy: -0.005 local terms energy: -164.841511 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.112 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: 288 Temperature: 1.000000 Total energy: -622.197081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.197081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.286791 (E_RNA) where: Base-Base interactions energy: -465.079 where: short stacking energy: -181.276 Base-Backbone interact. energy: -0.044 local terms energy: -158.524348 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -620.248696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.248696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.538721 (E_RNA) where: Base-Base interactions energy: -467.968 where: short stacking energy: -179.512 Base-Backbone interact. energy: -0.005 local terms energy: -152.565955 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.919 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -623.263608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.263608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.717917 (E_RNA) where: Base-Base interactions energy: -457.903 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.156 local terms energy: -167.479779 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -605.069007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.069007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.300012 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.156 local terms energy: -143.978417 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.317 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -610.754831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.218424 (E_RNA) where: Base-Base interactions energy: -456.845 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.002 local terms energy: -154.371147 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.007 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: 288 Temperature: 1.250000 Total energy: -600.352179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970195 (E_RNA) where: Base-Base interactions energy: -459.747 where: short stacking energy: -179.352 Base-Backbone interact. energy: -0.003 local terms energy: -141.221024 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -533.522670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.522670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207197 (E_RNA) where: Base-Base interactions energy: -401.426 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.100 local terms energy: -137.680841 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -530.458973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.458973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.469715 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -152.123 Base-Backbone interact. energy: 2.240 local terms energy: -137.541769 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -37.466 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: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -638.997959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.997959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.363403 (E_RNA) where: Base-Base interactions energy: -475.320 where: short stacking energy: -184.587 Base-Backbone interact. energy: -0.206 local terms energy: -163.837106 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.932 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: 289 Temperature: 0.950000 Total energy: -636.088657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.088657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.143252 (E_RNA) where: Base-Base interactions energy: -475.661 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.000 local terms energy: -160.482017 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.636 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: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -622.868888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.868888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.343911 (E_RNA) where: Base-Base interactions energy: -467.245 where: short stacking energy: -183.898 Base-Backbone interact. energy: -0.587 local terms energy: -156.686608 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -629.895662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.895662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.825861 (E_RNA) where: Base-Base interactions energy: -467.360 where: short stacking energy: -183.508 Base-Backbone interact. energy: -0.013 local terms energy: -163.452909 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.003 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -631.605343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.605343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.750537 (E_RNA) where: Base-Base interactions energy: -465.231 where: short stacking energy: -186.594 Base-Backbone interact. energy: -0.006 local terms energy: -166.513101 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.653 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -610.319534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488650 (E_RNA) where: Base-Base interactions energy: -460.687 where: short stacking energy: -178.006 Base-Backbone interact. energy: -0.001 local terms energy: -149.800454 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.283 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -598.302394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.302394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664797 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.001 local terms energy: -152.908851 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.646 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -595.794896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274974 (E_RNA) where: Base-Base interactions energy: -460.967 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.009 local terms energy: -135.299767 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -543.017445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.528926 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.684 local terms energy: -125.102676 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -38.379 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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -518.992245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.992245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.391131 (E_RNA) where: Base-Base interactions energy: -394.816 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.140 local terms energy: -128.435462 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -38.196 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -638.644315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.644315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.709735 (E_RNA) where: Base-Base interactions energy: -479.288 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.000 local terms energy: -159.421251 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -639.139061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.139061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.383943 (E_RNA) where: Base-Base interactions energy: -477.334 where: short stacking energy: -184.629 Base-Backbone interact. energy: -0.002 local terms energy: -163.355588 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -630.525684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.525684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.774199 (E_RNA) where: Base-Base interactions energy: -473.682 where: short stacking energy: -183.202 Base-Backbone interact. energy: -0.001 local terms energy: -157.090931 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -619.699363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.699363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.102790 (E_RNA) where: Base-Base interactions energy: -461.932 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.001 local terms energy: -158.200943 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -608.791090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.791090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087260 (E_RNA) where: Base-Base interactions energy: -453.565 where: short stacking energy: -177.158 Base-Backbone interact. energy: -0.001 local terms energy: -155.521469 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -608.067818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.238321 (E_RNA) where: Base-Base interactions energy: -457.768 where: short stacking energy: -181.032 Base-Backbone interact. energy: -0.239 local terms energy: -150.231408 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -47.444 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -599.736476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033880 (E_RNA) where: Base-Base interactions energy: -452.525 where: short stacking energy: -174.094 Base-Backbone interact. energy: 0.641 local terms energy: -148.149539 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -48.095 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: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -585.833845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112836 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.006 local terms energy: -149.347863 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -534.932917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.932917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.590379 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -149.454 Base-Backbone interact. energy: 2.370 local terms energy: -138.513766 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 4.657 (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: 290 Temperature: 1.350000 Total energy: -516.918610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.918610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.046950 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -145.662 Base-Backbone interact. energy: 3.629 local terms energy: -128.747383 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 3.128 (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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -630.810900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.810900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.906495 (E_RNA) where: Base-Base interactions energy: -479.143 where: short stacking energy: -183.392 Base-Backbone interact. energy: -0.001 local terms energy: -151.762495 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -637.405280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.405280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.679755 (E_RNA) where: Base-Base interactions energy: -463.035 where: short stacking energy: -177.996 Base-Backbone interact. energy: -0.289 local terms energy: -174.355150 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -635.375274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.375274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.568409 (E_RNA) where: Base-Base interactions energy: -471.576 where: short stacking energy: -183.001 Base-Backbone interact. energy: -0.043 local terms energy: -163.963452 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -627.197948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.197948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.378440 (E_RNA) where: Base-Base interactions energy: -467.230 where: short stacking energy: -183.705 Base-Backbone interact. energy: -0.575 local terms energy: -159.573093 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -51.510 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -600.531302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849895 (E_RNA) where: Base-Base interactions energy: -456.157 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.003 local terms energy: -144.689963 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -613.920042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.920042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.060534 (E_RNA) where: Base-Base interactions energy: -457.758 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.000 local terms energy: -156.302420 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -47.803 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: 291 Temperature: 1.200000 Total energy: -600.569647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853236 (E_RNA) where: Base-Base interactions energy: -460.323 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.279 local terms energy: -140.250873 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -47.730 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -602.380886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.380886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748066 (E_RNA) where: Base-Base interactions energy: -452.867 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.315 local terms energy: -149.566263 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.150 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -532.449768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.449768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.993149 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -148.821 Base-Backbone interact. energy: -1.593 local terms energy: -126.862309 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -522.585074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.585074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.883179 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -144.825 Base-Backbone interact. energy: -0.334 local terms energy: -128.100771 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -37.976 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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -642.131900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.131900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.217924 (E_RNA) where: Base-Base interactions energy: -478.790 where: short stacking energy: -185.136 Base-Backbone interact. energy: -0.005 local terms energy: -163.455640 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -631.596278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.596278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.012612 (E_RNA) where: Base-Base interactions energy: -470.799 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.165 local terms energy: -161.049222 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -634.607124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.607124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.746335 (E_RNA) where: Base-Base interactions energy: -471.689 where: short stacking energy: -179.697 Base-Backbone interact. energy: -0.001 local terms energy: -163.056711 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -619.686682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.686682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.013445 (E_RNA) where: Base-Base interactions energy: -461.218 where: short stacking energy: -176.617 Base-Backbone interact. energy: -0.048 local terms energy: -159.567330 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -610.991844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.991844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.679770 (E_RNA) where: Base-Base interactions energy: -452.548 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.000 local terms energy: -159.131423 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -600.652080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.652080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962833 (E_RNA) where: Base-Base interactions energy: -452.307 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.004 local terms energy: -150.985815 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -606.573348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.573348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711437 (E_RNA) where: Base-Base interactions energy: -450.995 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.000 local terms energy: -155.716422 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.082 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: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -599.510671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.510671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948699 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.631 local terms energy: -152.545656 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -49.851 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: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -524.240081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.240081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.183396 (E_RNA) where: Base-Base interactions energy: -403.108 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.666 local terms energy: -125.409418 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -512.072183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.072183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772422 (E_RNA) where: Base-Base interactions energy: -391.233 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.801 local terms energy: -125.738509 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -641.319174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.319174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.492521 (E_RNA) where: Base-Base interactions energy: -475.065 where: short stacking energy: -184.972 Base-Backbone interact. energy: -0.000 local terms energy: -167.106357 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -633.655014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.655014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.964164 (E_RNA) where: Base-Base interactions energy: -470.553 where: short stacking energy: -181.713 Base-Backbone interact. energy: -0.041 local terms energy: -163.745585 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -627.259005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.259005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.275489 (E_RNA) where: Base-Base interactions energy: -464.704 where: short stacking energy: -180.935 Base-Backbone interact. energy: -0.280 local terms energy: -162.291584 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -626.636076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.636076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756993 (E_RNA) where: Base-Base interactions energy: -466.944 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.000 local terms energy: -159.812281 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -49.609 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -610.153549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196390 (E_RNA) where: Base-Base interactions energy: -463.569 where: short stacking energy: -178.336 Base-Backbone interact. energy: -0.001 local terms energy: -146.625460 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -604.784307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.784307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036050 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.575 local terms energy: -144.991201 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.978 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -598.472038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914824 (E_RNA) where: Base-Base interactions energy: -452.047 where: short stacking energy: -177.888 Base-Backbone interact. energy: -0.005 local terms energy: -146.862877 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -590.299630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.641961 (E_RNA) where: Base-Base interactions energy: -448.714 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.001 local terms energy: -141.927236 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -44.293 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -544.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.629478 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.836 local terms energy: -144.020035 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -535.531585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.439236 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -154.463 Base-Backbone interact. energy: 1.011 local terms energy: -140.926094 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -640.478817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.478817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.796320 (E_RNA) where: Base-Base interactions energy: -469.435 where: short stacking energy: -181.504 Base-Backbone interact. energy: -0.575 local terms energy: -170.786668 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -631.519916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.519916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.718624 (E_RNA) where: Base-Base interactions energy: -467.851 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.041 local terms energy: -163.825877 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.640 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -631.303723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.303723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.672147 (E_RNA) where: Base-Base interactions energy: -467.210 where: short stacking energy: -177.917 Base-Backbone interact. energy: -0.001 local terms energy: -164.599650 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.368 (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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -620.181968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.181968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.537139 (E_RNA) where: Base-Base interactions energy: -453.061 where: short stacking energy: -179.271 Base-Backbone interact. energy: -0.041 local terms energy: -167.435451 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -49.536 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -608.292128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.292128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.606342 (E_RNA) where: Base-Base interactions energy: -451.688 where: short stacking energy: -172.939 Base-Backbone interact. energy: 1.029 local terms energy: -157.946898 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -605.750309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962925 (E_RNA) where: Base-Base interactions energy: -454.259 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.001 local terms energy: -151.703225 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -46.678 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -600.909598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118181 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.010 local terms energy: -155.780555 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -589.253726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397038 (E_RNA) where: Base-Base interactions energy: -455.477 where: short stacking energy: -177.150 Base-Backbone interact. energy: -0.005 local terms energy: -133.914947 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -530.365073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.365073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.354843 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -152.708 Base-Backbone interact. energy: 3.232 local terms energy: -126.876688 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -535.319034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.319034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.339780 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -150.995 Base-Backbone interact. energy: 0.206 local terms energy: -127.925335 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.154 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -641.129536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.129536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.617099 (E_RNA) where: Base-Base interactions energy: -480.523 where: short stacking energy: -185.965 Base-Backbone interact. energy: -0.000 local terms energy: -161.094068 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -631.801034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.801034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.928118 (E_RNA) where: Base-Base interactions energy: -469.078 where: short stacking energy: -181.593 Base-Backbone interact. energy: -0.163 local terms energy: -162.687043 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -625.874765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.874765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.270727 (E_RNA) where: Base-Base interactions energy: -468.637 where: short stacking energy: -181.867 Base-Backbone interact. energy: -0.122 local terms energy: -157.511279 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -618.804179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.804179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.064115 (E_RNA) where: Base-Base interactions energy: -467.860 where: short stacking energy: -179.544 Base-Backbone interact. energy: -0.043 local terms energy: -151.160751 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -50.793 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -628.248718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.248718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.737381 (E_RNA) where: Base-Base interactions energy: -467.378 where: short stacking energy: -180.127 Base-Backbone interact. energy: -0.575 local terms energy: -160.784862 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -607.453673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.706426 (E_RNA) where: Base-Base interactions energy: -456.015 where: short stacking energy: -177.386 Base-Backbone interact. energy: -0.001 local terms energy: -151.690361 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.715 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -592.534459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996399 (E_RNA) where: Base-Base interactions energy: -448.041 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.002 local terms energy: -144.952505 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -49.746 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: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -591.218845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801539 (E_RNA) where: Base-Base interactions energy: -451.023 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.001 local terms energy: -140.778261 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -539.921615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.921615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282874 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -153.883 Base-Backbone interact. energy: 0.455 local terms energy: -135.174224 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -528.875864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.100157 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.716 local terms energy: -119.622571 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -645.757844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.757844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.910118 (E_RNA) where: Base-Base interactions energy: -477.606 where: short stacking energy: -182.626 Base-Backbone interact. energy: -0.042 local terms energy: -169.829298 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -641.399426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.399426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.623319 (E_RNA) where: Base-Base interactions energy: -482.304 where: short stacking energy: -185.638 Base-Backbone interact. energy: -0.574 local terms energy: -158.745746 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -631.130802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.130802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.307328 (E_RNA) where: Base-Base interactions energy: -473.125 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.001 local terms energy: -158.181378 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -626.398572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.398572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.619205 (E_RNA) where: Base-Base interactions energy: -461.752 where: short stacking energy: -176.025 Base-Backbone interact. energy: -0.002 local terms energy: -164.865030 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -52.533 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -623.374700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.374700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.447151 (E_RNA) where: Base-Base interactions energy: -466.641 where: short stacking energy: -181.546 Base-Backbone interact. energy: -0.001 local terms energy: -156.805117 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -611.630293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.000720 (E_RNA) where: Base-Base interactions energy: -457.167 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.002 local terms energy: -154.832378 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -48.076 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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -594.202324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511356 (E_RNA) where: Base-Base interactions energy: -455.896 where: short stacking energy: -176.909 Base-Backbone interact. energy: -0.123 local terms energy: -138.492700 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -602.126326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.126326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798624 (E_RNA) where: Base-Base interactions energy: -452.842 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.002 local terms energy: -149.954528 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -550.422393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.422393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707864 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -151.063 Base-Backbone interact. energy: 0.015 local terms energy: -149.527472 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -538.194517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.710092 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.391 local terms energy: -137.157850 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -644.927715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.927715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.219748 (E_RNA) where: Base-Base interactions energy: -481.541 where: short stacking energy: -185.359 Base-Backbone interact. energy: -0.279 local terms energy: -163.399319 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.320 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -632.602813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.602813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.052012 (E_RNA) where: Base-Base interactions energy: -468.758 where: short stacking energy: -178.693 Base-Backbone interact. energy: -0.412 local terms energy: -164.771356 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -638.368537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.368537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.538790 (E_RNA) where: Base-Base interactions energy: -478.178 where: short stacking energy: -182.840 Base-Backbone interact. energy: -0.041 local terms energy: -160.743006 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -637.580738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.580738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.767131 (E_RNA) where: Base-Base interactions energy: -475.295 where: short stacking energy: -186.282 Base-Backbone interact. energy: -0.000 local terms energy: -162.471406 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -51.260 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -622.668945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.668945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.067404 (E_RNA) where: Base-Base interactions energy: -474.472 where: short stacking energy: -181.547 Base-Backbone interact. energy: -0.000 local terms energy: -148.594872 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -609.184995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.184995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315433 (E_RNA) where: Base-Base interactions energy: -460.108 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.001 local terms energy: -150.232275 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -580.248556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.248556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479159 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.001 local terms energy: -139.926600 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.353 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -536.628731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.628731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.130693 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -151.378 Base-Backbone interact. energy: 2.221 local terms energy: -127.700343 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -586.780082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.780082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302275 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.043 local terms energy: -141.859710 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -527.329334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.019821 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -148.941 Base-Backbone interact. energy: -1.136 local terms energy: -130.155958 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -650.728713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.728713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.802758 (E_RNA) where: Base-Base interactions energy: -480.028 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.003 local terms energy: -170.770966 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.861 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -633.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.120331 (E_RNA) where: Base-Base interactions energy: -480.664 where: short stacking energy: -185.865 Base-Backbone interact. energy: -0.001 local terms energy: -153.635156 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -630.035304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.035304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.226042 (E_RNA) where: Base-Base interactions energy: -473.019 where: short stacking energy: -183.932 Base-Backbone interact. energy: -0.212 local terms energy: -156.995276 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -51.023 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -625.021062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.021062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.063956 (E_RNA) where: Base-Base interactions energy: -466.192 where: short stacking energy: -179.171 Base-Backbone interact. energy: -0.165 local terms energy: -158.706647 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.301 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: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -617.698416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.698416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.844643 (E_RNA) where: Base-Base interactions energy: -461.891 where: short stacking energy: -177.827 Base-Backbone interact. energy: -0.001 local terms energy: -155.952214 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.180 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: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -612.872034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.872034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376417 (E_RNA) where: Base-Base interactions energy: -447.195 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.006 local terms energy: -166.175074 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.898 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: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -593.102539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.102539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489837 (E_RNA) where: Base-Base interactions energy: -451.955 where: short stacking energy: -175.227 Base-Backbone interact. energy: -0.279 local terms energy: -141.256122 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -49.635 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: 298 Temperature: 1.250000 Total energy: -545.117025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.387753 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.388 local terms energy: -121.904940 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -36.371 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: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -590.252111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.252111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945731 (E_RNA) where: Base-Base interactions energy: -450.805 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.002 local terms energy: -140.138451 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -527.736630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.736630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.099142 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.367 local terms energy: -132.227624 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -649.455783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.455783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.490336 (E_RNA) where: Base-Base interactions energy: -477.367 where: short stacking energy: -187.145 Base-Backbone interact. energy: -0.001 local terms energy: -172.122675 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -51.413 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -647.795271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.795271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.962835 (E_RNA) where: Base-Base interactions energy: -478.295 where: short stacking energy: -187.571 Base-Backbone interact. energy: -0.156 local terms energy: -169.511834 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -52.552 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: 299 Temperature: 1.000000 Total energy: -632.325821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.325821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.636681 (E_RNA) where: Base-Base interactions energy: -472.480 where: short stacking energy: -181.781 Base-Backbone interact. energy: -0.165 local terms energy: -159.991827 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -628.019643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.019643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.318658 (E_RNA) where: Base-Base interactions energy: -474.568 where: short stacking energy: -186.364 Base-Backbone interact. energy: -0.158 local terms energy: -153.592366 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.709 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -625.244287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.244287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.398770 (E_RNA) where: Base-Base interactions energy: -472.727 where: short stacking energy: -183.200 Base-Backbone interact. energy: -0.041 local terms energy: -152.630462 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.696 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -610.679133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.765176 (E_RNA) where: Base-Base interactions energy: -467.235 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.001 local terms energy: -143.529489 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.698 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: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -604.090354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.090354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460409 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.361704 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -597.587407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231866 (E_RNA) where: Base-Base interactions energy: -454.408 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.002 local terms energy: -143.822572 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.520 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: 299 Temperature: 1.300000 Total energy: -542.103831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.103831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011588 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.184 local terms energy: -131.412712 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -532.398131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.398131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.940001 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -162.348 Base-Backbone interact. energy: 0.479 local terms energy: -110.952186 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.542 (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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -641.140469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.140469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.310866 (E_RNA) where: Base-Base interactions energy: -484.005 where: short stacking energy: -187.516 Base-Backbone interact. energy: -0.041 local terms energy: -157.265147 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -638.018605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.018605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.105251 (E_RNA) where: Base-Base interactions energy: -475.564 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.001 local terms energy: -163.372590 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -627.591872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.591872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.875465 (E_RNA) where: Base-Base interactions energy: -464.280 where: short stacking energy: -181.793 Base-Backbone interact. energy: -0.002 local terms energy: -164.582217 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -633.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.053819 (E_RNA) where: Base-Base interactions energy: -466.482 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.001 local terms energy: -167.571633 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -608.302438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733415 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.002 local terms energy: -156.705382 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.780 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -619.584127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.584127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.953478 (E_RNA) where: Base-Base interactions energy: -466.789 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.001 local terms energy: -153.163454 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -51.623 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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -604.790714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.790714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075547 (E_RNA) where: Base-Base interactions energy: -455.893 where: short stacking energy: -176.646 Base-Backbone interact. energy: -0.000 local terms energy: -149.182466 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -597.747583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050384 (E_RNA) where: Base-Base interactions energy: -447.977 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.008 local terms energy: -150.065004 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -534.801197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.801197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962900 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.902 local terms energy: -134.217895 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.658 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -530.895851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.895851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.349494 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -143.717 Base-Backbone interact. energy: 1.127 local terms energy: -138.426919 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -38.922 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -642.048625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.048625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.252933 (E_RNA) where: Base-Base interactions energy: -474.781 where: short stacking energy: -183.586 Base-Backbone interact. energy: -0.042 local terms energy: -167.429776 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.333 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -640.576623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.576623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.637118 (E_RNA) where: Base-Base interactions energy: -475.077 where: short stacking energy: -186.374 Base-Backbone interact. energy: -0.001 local terms energy: -165.558857 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -629.569166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.569166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.059512 (E_RNA) where: Base-Base interactions energy: -464.870 where: short stacking energy: -181.147 Base-Backbone interact. energy: -0.041 local terms energy: -165.148722 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -51.366 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: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -629.365947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.365947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.442149 (E_RNA) where: Base-Base interactions energy: -475.709 where: short stacking energy: -181.206 Base-Backbone interact. energy: -0.002 local terms energy: -153.730545 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -613.859485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.859485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.224400 (E_RNA) where: Base-Base interactions energy: -459.652 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.067 local terms energy: -154.572929 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -611.475540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.475540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.619564 (E_RNA) where: Base-Base interactions energy: -461.533 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.157 local terms energy: -150.310634 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -609.685406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.685406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773877 (E_RNA) where: Base-Base interactions energy: -452.891 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.014 local terms energy: -156.868517 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -556.903940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.413121 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -156.239 Base-Backbone interact. energy: 1.701 local terms energy: -141.502951 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -582.178101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.178101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.704146 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.165 local terms energy: -143.396208 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -532.095550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.095550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550350 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.267 local terms energy: -134.355690 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -645.538701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.538701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.619388 (E_RNA) where: Base-Base interactions energy: -476.587 where: short stacking energy: -183.702 Base-Backbone interact. energy: -0.001 local terms energy: -170.619383 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -635.838015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.838015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.026690 (E_RNA) where: Base-Base interactions energy: -476.612 where: short stacking energy: -186.227 Base-Backbone interact. energy: -0.042 local terms energy: -159.372376 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -624.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.230861 (E_RNA) where: Base-Base interactions energy: -472.460 where: short stacking energy: -179.480 Base-Backbone interact. energy: -0.002 local terms energy: -151.769523 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -621.134515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.134515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.385629 (E_RNA) where: Base-Base interactions energy: -470.873 where: short stacking energy: -182.661 Base-Backbone interact. energy: -0.001 local terms energy: -150.511872 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -614.693628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.693628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.281388 (E_RNA) where: Base-Base interactions energy: -458.363 where: short stacking energy: -175.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.359059 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.588 (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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -613.184552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.184552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.480435 (E_RNA) where: Base-Base interactions energy: -462.251 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.002 local terms energy: -151.879463 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -592.201623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.573182 (E_RNA) where: Base-Base interactions energy: -453.305 where: short stacking energy: -174.675 Base-Backbone interact. energy: -0.002 local terms energy: -139.266299 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -554.604128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490472 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.900 local terms energy: -136.344269 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -579.001377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.001377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241178 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.044 local terms energy: -137.849125 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -513.533607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.533607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.832340 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.717 local terms energy: -116.067634 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -38.502 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -646.431353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.431353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.762037 (E_RNA) where: Base-Base interactions energy: -474.738 where: short stacking energy: -187.839 Base-Backbone interact. energy: -0.041 local terms energy: -171.982608 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -51.468 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -634.807715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.807715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.087368 (E_RNA) where: Base-Base interactions energy: -474.779 where: short stacking energy: -185.069 Base-Backbone interact. energy: -0.002 local terms energy: -160.306575 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.555 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -633.607236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.607236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.753625 (E_RNA) where: Base-Base interactions energy: -470.020 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.002 local terms energy: -163.731675 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -48.725 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: 303 Temperature: 1.050000 Total energy: -627.909173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.909173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.058483 (E_RNA) where: Base-Base interactions energy: -467.708 where: short stacking energy: -182.817 Base-Backbone interact. energy: -0.122 local terms energy: -160.228009 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -620.299311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.299311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.837619 (E_RNA) where: Base-Base interactions energy: -466.558 where: short stacking energy: -175.789 Base-Backbone interact. energy: -0.000 local terms energy: -154.279716 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.586 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -622.599655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.599655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.375539 (E_RNA) where: Base-Base interactions energy: -470.541 where: short stacking energy: -181.147 Base-Backbone interact. energy: -0.587 local terms energy: -152.247739 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.033 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: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -596.382504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.634991 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.597 local terms energy: -143.034235 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.172 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: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -595.083108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268757 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.002 local terms energy: -158.134091 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -541.217898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787457 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.935 local terms energy: -134.640400 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -540.431063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.431063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.978314 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -151.672 Base-Backbone interact. energy: 0.791 local terms energy: -125.634217 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -647.414674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.414674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.652900 (E_RNA) where: Base-Base interactions energy: -483.624 where: short stacking energy: -188.095 Base-Backbone interact. energy: -0.041 local terms energy: -164.712331 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -636.387541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.387541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.664818 (E_RNA) where: Base-Base interactions energy: -466.593 where: short stacking energy: -176.810 Base-Backbone interact. energy: -0.046 local terms energy: -170.025166 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.817 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -627.923584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.923584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.173926 (E_RNA) where: Base-Base interactions energy: -464.895 where: short stacking energy: -178.732 Base-Backbone interact. energy: -0.002 local terms energy: -163.277475 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -51.240 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -626.794337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.794337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.045627 (E_RNA) where: Base-Base interactions energy: -470.308 where: short stacking energy: -181.895 Base-Backbone interact. energy: -0.000 local terms energy: -156.737315 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.431 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -621.081681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.081681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.196572 (E_RNA) where: Base-Base interactions energy: -469.553 where: short stacking energy: -179.851 Base-Backbone interact. energy: -0.001 local terms energy: -151.643164 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -608.131319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.131319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.311570 (E_RNA) where: Base-Base interactions energy: -461.864 where: short stacking energy: -176.858 Base-Backbone interact. energy: -0.000 local terms energy: -146.447089 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -603.241497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.241497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595892 (E_RNA) where: Base-Base interactions energy: -456.537 where: short stacking energy: -179.304 Base-Backbone interact. energy: -0.289 local terms energy: -146.769343 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -589.154250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420436 (E_RNA) where: Base-Base interactions energy: -451.038 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.755 local terms energy: -137.626872 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.188 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: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -548.132165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.132165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.440240 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.955 local terms energy: -132.796890 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -532.681108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.681108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.270196 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.215 local terms energy: -126.523759 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 3.589 (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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -654.847680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.847680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.933470 (E_RNA) where: Base-Base interactions energy: -487.952 where: short stacking energy: -184.864 Base-Backbone interact. energy: -0.041 local terms energy: -166.940541 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.293 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -642.106156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.106156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.349530 (E_RNA) where: Base-Base interactions energy: -481.783 where: short stacking energy: -182.867 Base-Backbone interact. energy: -0.001 local terms energy: -160.564966 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -624.515605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.515605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.626158 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -182.934 Base-Backbone interact. energy: -0.010 local terms energy: -155.777445 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -24.584 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: 305 Temperature: 1.050000 Total energy: -630.180844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.180844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.568029 (E_RNA) where: Base-Base interactions energy: -473.646 where: short stacking energy: -185.646 Base-Backbone interact. energy: -0.123 local terms energy: -156.798679 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -617.486248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.486248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.623308 (E_RNA) where: Base-Base interactions energy: -461.068 where: short stacking energy: -180.412 Base-Backbone interact. energy: -0.248 local terms energy: -156.308186 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -601.544023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.544023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011739 (E_RNA) where: Base-Base interactions energy: -454.237 where: short stacking energy: -180.496 Base-Backbone interact. energy: -0.001 local terms energy: -147.773734 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -49.457 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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -586.666910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846088 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -177.003 Base-Backbone interact. energy: -0.017 local terms energy: -140.553766 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -592.042339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241853 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.002 local terms energy: -146.897636 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -47.465 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -539.633571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.633571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170293 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -154.260 Base-Backbone interact. energy: 4.357 local terms energy: -135.539178 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -548.724079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927880 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.468 local terms energy: -137.702638 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -645.979170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.979170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.067282 (E_RNA) where: Base-Base interactions energy: -481.081 where: short stacking energy: -184.488 Base-Backbone interact. energy: -0.010 local terms energy: -164.975659 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.650 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -635.351050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.351050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.699598 (E_RNA) where: Base-Base interactions energy: -468.965 where: short stacking energy: -182.962 Base-Backbone interact. energy: -0.249 local terms energy: -166.484978 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -624.435979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.435979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.519720 (E_RNA) where: Base-Base interactions energy: -470.060 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.001 local terms energy: -154.975636 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -624.673373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.673373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.825125 (E_RNA) where: Base-Base interactions energy: -463.965 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.024 local terms energy: -160.835917 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -616.200179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.200179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.349964 (E_RNA) where: Base-Base interactions energy: -464.421 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.138 local terms energy: -151.790345 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -605.458531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.731480 (E_RNA) where: Base-Base interactions energy: -454.274 where: short stacking energy: -182.214 Base-Backbone interact. energy: -0.001 local terms energy: -151.456446 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.608 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -592.184391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509352 (E_RNA) where: Base-Base interactions energy: -450.807 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.009 local terms energy: -141.693664 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -586.180466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373219 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.206 local terms energy: -140.146121 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -541.765256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559048 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -149.586 Base-Backbone interact. energy: 2.310 local terms energy: -135.113296 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -516.190265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.190265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.826806 (E_RNA) where: Base-Base interactions energy: -389.258 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.384 local terms energy: -128.184281 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -39.138 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -643.644943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.644943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.660738 (E_RNA) where: Base-Base interactions energy: -487.567 where: short stacking energy: -189.360 Base-Backbone interact. energy: -0.002 local terms energy: -156.508085 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -642.520658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.520658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.023245 (E_RNA) where: Base-Base interactions energy: -479.754 where: short stacking energy: -188.852 Base-Backbone interact. energy: -0.000 local terms energy: -163.268718 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -48.743 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -625.132725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.132725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.406770 (E_RNA) where: Base-Base interactions energy: -465.521 where: short stacking energy: -180.252 Base-Backbone interact. energy: -0.001 local terms energy: -159.884826 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -623.244969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.244969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.395288 (E_RNA) where: Base-Base interactions energy: -469.279 where: short stacking energy: -185.116 Base-Backbone interact. energy: -0.001 local terms energy: -154.115305 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.895 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -618.771379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.771379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.969124 (E_RNA) where: Base-Base interactions energy: -469.290 where: short stacking energy: -176.147 Base-Backbone interact. energy: -0.002 local terms energy: -149.677673 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.676 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -613.782994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.997680 (E_RNA) where: Base-Base interactions energy: -457.038 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.151 local terms energy: -156.808489 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -596.747332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.838930 (E_RNA) where: Base-Base interactions energy: -459.690 where: short stacking energy: -177.186 Base-Backbone interact. energy: 1.926 local terms energy: -139.075403 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -48.359 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: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -588.075563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.818365 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.445 local terms energy: -143.976252 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.485 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -531.978482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.978482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.491238 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -142.412 Base-Backbone interact. energy: 1.118 local terms energy: -134.444653 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -524.929497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.929497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.975526 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.582 local terms energy: -126.503084 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -38.555 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -638.345768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.345768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.451248 (E_RNA) where: Base-Base interactions energy: -469.145 where: short stacking energy: -185.279 Base-Backbone interact. energy: -0.334 local terms energy: -168.971928 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -633.301580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.301580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.371591 (E_RNA) where: Base-Base interactions energy: -473.862 where: short stacking energy: -181.187 Base-Backbone interact. energy: -0.003 local terms energy: -159.506848 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -51.646 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: 308 Temperature: 1.000000 Total energy: -630.511932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.511932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.639783 (E_RNA) where: Base-Base interactions energy: -470.225 where: short stacking energy: -179.764 Base-Backbone interact. energy: -0.002 local terms energy: -160.412952 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.347 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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -628.634629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.634629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.678969 (E_RNA) where: Base-Base interactions energy: -469.545 where: short stacking energy: -181.832 Base-Backbone interact. energy: -0.360 local terms energy: -158.773788 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.169 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -608.829239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917449 (E_RNA) where: Base-Base interactions energy: -458.588 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.112 local terms energy: -150.217844 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -613.681333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.681333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.045162 (E_RNA) where: Base-Base interactions energy: -464.370 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.001 local terms energy: -149.674423 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -600.566831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.566831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.866885 (E_RNA) where: Base-Base interactions energy: -443.231 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.001 local terms energy: -157.634370 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -582.809708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.809708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.441081 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.002 local terms energy: -150.810465 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.028 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: 308 Temperature: 1.300000 Total energy: -542.066634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.628551 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.223 local terms energy: -131.059805 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -37.740 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -540.239300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807950 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.018 local terms energy: -132.254738 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -641.846121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.846121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.208771 (E_RNA) where: Base-Base interactions energy: -475.578 where: short stacking energy: -180.455 Base-Backbone interact. energy: -0.122 local terms energy: -166.509456 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.515 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: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -636.281122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.281122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.333150 (E_RNA) where: Base-Base interactions energy: -474.540 where: short stacking energy: -182.053 Base-Backbone interact. energy: -0.042 local terms energy: -161.751004 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -623.565996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.565996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.706017 (E_RNA) where: Base-Base interactions energy: -469.341 where: short stacking energy: -178.042 Base-Backbone interact. energy: -0.001 local terms energy: -154.364341 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -47.313 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -616.715854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.715854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.935274 (E_RNA) where: Base-Base interactions energy: -456.539 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.125 local terms energy: -160.271265 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.561 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -613.524455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.524455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.790152 (E_RNA) where: Base-Base interactions energy: -457.429 where: short stacking energy: -179.184 Base-Backbone interact. energy: -0.052 local terms energy: -156.309666 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -607.254771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505211 (E_RNA) where: Base-Base interactions energy: -458.015 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.002 local terms energy: -149.488606 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -606.546674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674976 (E_RNA) where: Base-Base interactions energy: -457.514 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.160 local terms energy: -149.001330 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -553.720356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.930595 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -161.730 Base-Backbone interact. energy: 0.688 local terms energy: -124.647695 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -576.888653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116087 (E_RNA) where: Base-Base interactions energy: -445.129 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.395 local terms energy: -131.592104 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -530.793721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964550 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.335 local terms energy: -132.272033 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -42.486 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -645.283410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.283410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.335099 (E_RNA) where: Base-Base interactions energy: -479.505 where: short stacking energy: -187.750 Base-Backbone interact. energy: -0.074 local terms energy: -165.756023 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -51.887 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -635.822271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.822271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.185437 (E_RNA) where: Base-Base interactions energy: -468.798 where: short stacking energy: -185.270 Base-Backbone interact. energy: -0.001 local terms energy: -167.386504 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.467 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -619.172219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.172219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.299761 (E_RNA) where: Base-Base interactions energy: -460.804 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.083 local terms energy: -158.413591 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.214 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -620.280812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.280812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.607028 (E_RNA) where: Base-Base interactions energy: -455.776 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.001 local terms energy: -164.830609 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -611.794788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.794788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.883658 (E_RNA) where: Base-Base interactions energy: -461.653 where: short stacking energy: -178.369 Base-Backbone interact. energy: -0.000 local terms energy: -150.230180 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -48.132 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: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -609.779031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.779031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.115916 (E_RNA) where: Base-Base interactions energy: -451.293 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.043 local terms energy: -158.982416 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -592.288217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406049 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.014 local terms energy: -145.048755 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -47.561 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -537.786641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.786641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961125 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -151.487 Base-Backbone interact. energy: 1.100 local terms energy: -129.702204 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -593.645914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.645914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.162613 (E_RNA) where: Base-Base interactions energy: -450.929 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.001 local terms energy: -143.232594 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -46.957 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: 310 Temperature: 1.350000 Total energy: -528.203052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.203052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.334556 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -153.023 Base-Backbone interact. energy: 0.957 local terms energy: -132.199991 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 5.132 (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: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -638.916636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.916636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.132488 (E_RNA) where: Base-Base interactions energy: -474.676 where: short stacking energy: -185.242 Base-Backbone interact. energy: -0.000 local terms energy: -164.456138 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -641.320572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.320572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.595312 (E_RNA) where: Base-Base interactions energy: -474.562 where: short stacking energy: -182.755 Base-Backbone interact. energy: -0.005 local terms energy: -167.484239 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -631.130870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.130870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.367078 (E_RNA) where: Base-Base interactions energy: -469.352 where: short stacking energy: -178.955 Base-Backbone interact. energy: -0.006 local terms energy: -162.009221 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -620.260461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.260461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.473535 (E_RNA) where: Base-Base interactions energy: -465.459 where: short stacking energy: -182.771 Base-Backbone interact. energy: -0.000 local terms energy: -155.013883 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.363 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -621.329717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.329717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.858036 (E_RNA) where: Base-Base interactions energy: -462.875 where: short stacking energy: -177.907 Base-Backbone interact. energy: -0.212 local terms energy: -158.771346 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.590 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -604.359441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472764 (E_RNA) where: Base-Base interactions energy: -455.882 where: short stacking energy: -176.317 Base-Backbone interact. energy: -0.293 local terms energy: -148.298640 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.027 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -616.136437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.136437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.480363 (E_RNA) where: Base-Base interactions energy: -464.751 where: short stacking energy: -180.068 Base-Backbone interact. energy: -0.001 local terms energy: -151.825581 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -587.306741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615904 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.001 local terms energy: -146.231842 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -46.172 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: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -558.457093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014358 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.627 local terms energy: -137.315040 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -39.169 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: 311 Temperature: 1.350000 Total energy: -527.341796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.341796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793122 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -151.331 Base-Backbone interact. energy: 0.954 local terms energy: -133.543326 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -644.402071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.402071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.605886 (E_RNA) where: Base-Base interactions energy: -470.103 where: short stacking energy: -180.346 Base-Backbone interact. energy: -0.244 local terms energy: -174.258945 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -626.240961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.240961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.526824 (E_RNA) where: Base-Base interactions energy: -473.908 where: short stacking energy: -185.178 Base-Backbone interact. energy: -0.001 local terms energy: -152.618146 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -625.610403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.610403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.799974 (E_RNA) where: Base-Base interactions energy: -468.011 where: short stacking energy: -179.888 Base-Backbone interact. energy: -0.002 local terms energy: -157.787499 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -622.915018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.915018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.208914 (E_RNA) where: Base-Base interactions energy: -465.282 where: short stacking energy: -180.959 Base-Backbone interact. energy: -0.353 local terms energy: -157.574023 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -618.439172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.439172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.518496 (E_RNA) where: Base-Base interactions energy: -461.137 where: short stacking energy: -180.728 Base-Backbone interact. energy: -0.002 local terms energy: -157.379479 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.382 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -605.711118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.711118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319794 (E_RNA) where: Base-Base interactions energy: -458.251 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.002 local terms energy: -148.066976 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -598.599927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.599927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312324 (E_RNA) where: Base-Base interactions energy: -445.921 where: short stacking energy: -178.529 Base-Backbone interact. energy: -0.003 local terms energy: -153.388201 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -48.244 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -586.194761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.194761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800598 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.006 local terms energy: -144.258598 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.685 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: 312 Temperature: 1.300000 Total energy: -536.600635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.600635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327498 (E_RNA) where: Base-Base interactions energy: -402.726 where: short stacking energy: -146.038 Base-Backbone interact. energy: 0.297 local terms energy: -134.899245 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -38.274 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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -509.816866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.816866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.427358 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -151.561 Base-Backbone interact. energy: -1.744 local terms energy: -119.761228 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -644.663376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.663376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.917913 (E_RNA) where: Base-Base interactions energy: -473.142 where: short stacking energy: -180.245 Base-Backbone interact. energy: -0.166 local terms energy: -171.609924 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -634.614113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.614113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.796757 (E_RNA) where: Base-Base interactions energy: -476.758 where: short stacking energy: -184.407 Base-Backbone interact. energy: -0.000 local terms energy: -158.038166 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -625.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.252076 (E_RNA) where: Base-Base interactions energy: -465.954 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.299 local terms energy: -159.999003 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -619.274503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.274503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.503932 (E_RNA) where: Base-Base interactions energy: -465.797 where: short stacking energy: -180.673 Base-Backbone interact. energy: -0.001 local terms energy: -153.705504 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.038 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -622.830578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.830578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.060033 (E_RNA) where: Base-Base interactions energy: -462.373 where: short stacking energy: -176.978 Base-Backbone interact. energy: -0.009 local terms energy: -160.678590 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -603.308978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.308978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479300 (E_RNA) where: Base-Base interactions energy: -450.448 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.003 local terms energy: -153.028270 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -596.624188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048759 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.179 local terms energy: -152.774597 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -599.608259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.608259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.668197 (E_RNA) where: Base-Base interactions energy: -457.411 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.001 local terms energy: -142.255666 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -46.449 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -545.736514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628572 (E_RNA) where: Base-Base interactions energy: -409.898 where: short stacking energy: -154.418 Base-Backbone interact. energy: 2.927 local terms energy: -140.658153 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -38.608 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -521.038604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.038604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.385536 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -140.332 Base-Backbone interact. energy: 1.226 local terms energy: -126.400511 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -647.971140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.971140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.454146 (E_RNA) where: Base-Base interactions energy: -481.015 where: short stacking energy: -185.598 Base-Backbone interact. energy: -0.279 local terms energy: -167.160442 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.678 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -649.472860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.472860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.613571 (E_RNA) where: Base-Base interactions energy: -486.201 where: short stacking energy: -186.665 Base-Backbone interact. energy: -0.001 local terms energy: -164.202433 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -631.810531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.810531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.956377 (E_RNA) where: Base-Base interactions energy: -475.042 where: short stacking energy: -187.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.913945 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -616.422046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.422046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.539429 (E_RNA) where: Base-Base interactions energy: -469.995 where: short stacking energy: -177.847 Base-Backbone interact. energy: -0.055 local terms energy: -146.489658 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -50.431 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -624.917939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.917939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.031137 (E_RNA) where: Base-Base interactions energy: -466.156 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.211 local terms energy: -158.663746 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.850 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -602.186260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.186260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.243305 (E_RNA) where: Base-Base interactions energy: -456.352 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.334 local terms energy: -145.557950 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -46.356 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -607.495913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.495913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797686 (E_RNA) where: Base-Base interactions energy: -461.057 where: short stacking energy: -179.469 Base-Backbone interact. energy: -0.290 local terms energy: -146.568541 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -599.006633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.248207 (E_RNA) where: Base-Base interactions energy: -458.813 where: short stacking energy: -177.763 Base-Backbone interact. energy: -0.037 local terms energy: -140.398743 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.363 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -533.407944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.407944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791615 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -150.319 Base-Backbone interact. energy: -1.043 local terms energy: -124.908877 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -520.320813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.320813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.359208 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.158 local terms energy: -116.832887 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -648.735489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.735489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.798154 (E_RNA) where: Base-Base interactions energy: -480.565 where: short stacking energy: -187.651 Base-Backbone interact. energy: -0.001 local terms energy: -168.231824 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -51.808 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -644.543690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.543690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.684295 (E_RNA) where: Base-Base interactions energy: -470.479 where: short stacking energy: -183.016 Base-Backbone interact. energy: -0.001 local terms energy: -174.418840 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -632.845591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.845591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.108175 (E_RNA) where: Base-Base interactions energy: -472.882 where: short stacking energy: -184.191 Base-Backbone interact. energy: -0.001 local terms energy: -160.385158 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -618.835207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.835207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.858696 (E_RNA) where: Base-Base interactions energy: -464.307 where: short stacking energy: -177.187 Base-Backbone interact. energy: -0.003 local terms energy: -154.548995 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.791 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -608.962217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190508 (E_RNA) where: Base-Base interactions energy: -459.649 where: short stacking energy: -178.502 Base-Backbone interact. energy: -0.003 local terms energy: -149.538546 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -606.647661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893058 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.000 local terms energy: -156.880364 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.774 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -611.027822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.027822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.485145 (E_RNA) where: Base-Base interactions energy: -464.665 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.004 local terms energy: -146.816539 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -590.936596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570825 (E_RNA) where: Base-Base interactions energy: -448.529 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.003 local terms energy: -143.038595 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.049 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: 315 Temperature: 1.300000 Total energy: -536.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.647404 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -151.460 Base-Backbone interact. energy: 0.616 local terms energy: -127.868449 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -511.315815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.315815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.771412 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -145.242 Base-Backbone interact. energy: 1.395 local terms energy: -126.978020 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 6.456 (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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -641.691311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.691311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.796046 (E_RNA) where: Base-Base interactions energy: -477.147 where: short stacking energy: -183.177 Base-Backbone interact. energy: -0.001 local terms energy: -164.648672 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -641.484785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.484785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.669021 (E_RNA) where: Base-Base interactions energy: -475.510 where: short stacking energy: -182.997 Base-Backbone interact. energy: -0.000 local terms energy: -166.158997 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.731 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: 316 Temperature: 1.000000 Total energy: -634.901816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.901816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.186466 (E_RNA) where: Base-Base interactions energy: -470.451 where: short stacking energy: -178.906 Base-Backbone interact. energy: -0.000 local terms energy: -164.735185 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -619.855189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.855189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.092597 (E_RNA) where: Base-Base interactions energy: -470.069 where: short stacking energy: -181.832 Base-Backbone interact. energy: -0.001 local terms energy: -150.022096 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -615.518311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.518311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.781772 (E_RNA) where: Base-Base interactions energy: -466.008 where: short stacking energy: -182.750 Base-Backbone interact. energy: -0.725 local terms energy: -149.049177 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.784 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -611.682312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.682312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.856864 (E_RNA) where: Base-Base interactions energy: -461.900 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.001 local terms energy: -149.955704 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -592.590933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.590933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979794 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.020 local terms energy: -150.734388 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -44.207 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -595.108728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444179 (E_RNA) where: Base-Base interactions energy: -457.626 where: short stacking energy: -177.134 Base-Backbone interact. energy: 1.174 local terms energy: -138.992508 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -47.056 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -538.298968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.730110 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.370 local terms energy: -125.194964 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.469 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -525.656039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348778 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.758 local terms energy: -121.978022 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -646.692901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.692901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.770625 (E_RNA) where: Base-Base interactions energy: -480.914 where: short stacking energy: -182.834 Base-Backbone interact. energy: -0.737 local terms energy: -165.120414 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.931 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -638.874972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.874972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.942318 (E_RNA) where: Base-Base interactions energy: -476.787 where: short stacking energy: -181.538 Base-Backbone interact. energy: -0.000 local terms energy: -162.155354 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.066 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: 317 Temperature: 1.000000 Total energy: -623.522432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.522432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.808061 (E_RNA) where: Base-Base interactions energy: -463.198 where: short stacking energy: -182.078 Base-Backbone interact. energy: -0.240 local terms energy: -160.370021 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.980 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -620.341590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.341590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.443125 (E_RNA) where: Base-Base interactions energy: -471.909 where: short stacking energy: -183.102 Base-Backbone interact. energy: -0.166 local terms energy: -148.367899 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -50.053 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: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -618.359425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.359425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.805168 (E_RNA) where: Base-Base interactions energy: -455.528 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.290 local terms energy: -163.003549 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -598.160306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.160306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.604649 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.051 local terms energy: -151.189432 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.671 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -605.042335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.042335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.729429 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.237 local terms energy: -161.389232 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -605.072800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310589 (E_RNA) where: Base-Base interactions energy: -454.069 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.000 local terms energy: -151.240849 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -534.961949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.961949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591687 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -153.394 Base-Backbone interact. energy: 0.368 local terms energy: -120.142049 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -526.028704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.839835 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.320 local terms energy: -131.023570 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -645.901095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.901095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.014405 (E_RNA) where: Base-Base interactions energy: -484.147 where: short stacking energy: -185.163 Base-Backbone interact. energy: -0.000 local terms energy: -161.866737 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -641.400070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.400070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.440042 (E_RNA) where: Base-Base interactions energy: -476.670 where: short stacking energy: -182.916 Base-Backbone interact. energy: -0.213 local terms energy: -164.557898 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -632.920922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.920922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.177338 (E_RNA) where: Base-Base interactions energy: -477.864 where: short stacking energy: -185.457 Base-Backbone interact. energy: -0.002 local terms energy: -155.311314 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -622.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.990870 (E_RNA) where: Base-Base interactions energy: -463.406 where: short stacking energy: -182.544 Base-Backbone interact. energy: -0.041 local terms energy: -159.543439 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -48.659 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -614.866968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.866968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.991507 (E_RNA) where: Base-Base interactions energy: -456.732 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.071 local terms energy: -158.620765 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.125 (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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -599.425398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585341 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.047 local terms energy: -151.809131 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -46.203 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: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -610.699191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.699191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.100691 (E_RNA) where: Base-Base interactions energy: -462.037 where: short stacking energy: -178.215 Base-Backbone interact. energy: -0.156 local terms energy: -148.907746 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.596 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -598.971074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.971074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461162 (E_RNA) where: Base-Base interactions energy: -452.713 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.232 local terms energy: -146.899961 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -537.263053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.263053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910554 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -153.347 Base-Backbone interact. energy: 0.674 local terms energy: -133.244406 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -526.632885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.632885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.203356 (E_RNA) where: Base-Base interactions energy: -387.223 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.245 local terms energy: -142.735960 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -644.322019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.322019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.427069 (E_RNA) where: Base-Base interactions energy: -482.350 where: short stacking energy: -188.314 Base-Backbone interact. energy: -0.000 local terms energy: -162.076975 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -632.516722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.516722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.615456 (E_RNA) where: Base-Base interactions energy: -471.390 where: short stacking energy: -182.928 Base-Backbone interact. energy: -0.000 local terms energy: -161.224880 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -49.609 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: 319 Temperature: 1.000000 Total energy: -637.467685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.467685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.649475 (E_RNA) where: Base-Base interactions energy: -475.730 where: short stacking energy: -183.734 Base-Backbone interact. energy: -0.163 local terms energy: -161.756439 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.207 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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -617.517028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.517028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.734396 (E_RNA) where: Base-Base interactions energy: -466.230 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.042 local terms energy: -151.461886 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.813 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -633.879076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.879076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.951181 (E_RNA) where: Base-Base interactions energy: -468.815 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.361 local terms energy: -164.775826 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -611.953362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.953362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.467773 (E_RNA) where: Base-Base interactions energy: -458.212 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.197 local terms energy: -154.059041 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -596.320455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470119 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.002 local terms energy: -154.838487 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.016 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -605.987606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.987606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290886 (E_RNA) where: Base-Base interactions energy: -459.255 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.002 local terms energy: -147.033951 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -536.301129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.278689 (E_RNA) where: Base-Base interactions energy: -415.721 where: short stacking energy: -155.507 Base-Backbone interact. energy: 2.769 local terms energy: -127.326936 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 3.978 (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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -537.731822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.731822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.281856 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.041 local terms energy: -127.038999 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -39.102 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -646.590458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.590458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.787637 (E_RNA) where: Base-Base interactions energy: -475.383 where: short stacking energy: -177.728 Base-Backbone interact. energy: -0.004 local terms energy: -171.400283 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -49.966 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -630.851173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.851173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.986718 (E_RNA) where: Base-Base interactions energy: -469.636 where: short stacking energy: -183.174 Base-Backbone interact. energy: -0.001 local terms energy: -161.349311 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -48.496 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -623.930143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.930143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.632424 (E_RNA) where: Base-Base interactions energy: -462.806 where: short stacking energy: -178.192 Base-Backbone interact. energy: -0.006 local terms energy: -161.820438 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -624.137456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.137456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.341953 (E_RNA) where: Base-Base interactions energy: -466.315 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.003 local terms energy: -158.024551 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.413 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -622.100217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.100217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.472431 (E_RNA) where: Base-Base interactions energy: -464.942 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.853 local terms energy: -156.677223 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -612.776289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.776289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.093862 (E_RNA) where: Base-Base interactions energy: -447.839 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.001 local terms energy: -165.253508 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -46.321 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: 320 Temperature: 1.200000 Total energy: -593.755147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.755147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.052769 (E_RNA) where: Base-Base interactions energy: -444.982 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.165 local terms energy: -148.905231 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -45.156 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -601.731854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.963194 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.158 local terms energy: -158.399122 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -536.288091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684006 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -152.404 Base-Backbone interact. energy: 1.772 local terms energy: -129.262720 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -521.402250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.402250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.473738 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.510 local terms energy: -128.064011 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.681 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -642.444030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.444030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.793507 (E_RNA) where: Base-Base interactions energy: -479.561 where: short stacking energy: -188.988 Base-Backbone interact. energy: -0.002 local terms energy: -163.231326 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -638.514687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.514687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.814189 (E_RNA) where: Base-Base interactions energy: -473.575 where: short stacking energy: -183.959 Base-Backbone interact. energy: -0.165 local terms energy: -165.074397 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -52.482 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -622.130205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.130205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.465434 (E_RNA) where: Base-Base interactions energy: -472.923 where: short stacking energy: -182.135 Base-Backbone interact. energy: -0.007 local terms energy: -149.535361 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -618.658860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.658860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.894335 (E_RNA) where: Base-Base interactions energy: -470.933 where: short stacking energy: -183.026 Base-Backbone interact. energy: -0.001 local terms energy: -148.220221 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -617.148611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.148611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.562061 (E_RNA) where: Base-Base interactions energy: -471.969 where: short stacking energy: -180.937 Base-Backbone interact. energy: -0.000 local terms energy: -145.592543 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -609.016585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.016585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523560 (E_RNA) where: Base-Base interactions energy: -451.918 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.092 local terms energy: -157.513366 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -601.263931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319819 (E_RNA) where: Base-Base interactions energy: -449.794 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.417 local terms energy: -151.108538 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -554.138695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596133 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -160.314 Base-Backbone interact. energy: 1.488 local terms energy: -138.967513 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -41.223 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -582.515272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.794916 (E_RNA) where: Base-Base interactions energy: -449.908 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.011 local terms energy: -132.876177 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -45.318 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: 321 Temperature: 1.350000 Total energy: -527.586915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815990 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.199 local terms energy: -122.862399 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 3.229 (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: 322 Temperature: 0.900000 Total energy: -645.218170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.218170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.300242 (E_RNA) where: Base-Base interactions energy: -478.159 where: short stacking energy: -184.690 Base-Backbone interact. energy: -0.001 local terms energy: -167.140505 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -631.868594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.868594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.104512 (E_RNA) where: Base-Base interactions energy: -463.160 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.368 local terms energy: -168.575816 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -49.722 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -630.071072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.071072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.098880 (E_RNA) where: Base-Base interactions energy: -465.463 where: short stacking energy: -177.914 Base-Backbone interact. energy: -0.156 local terms energy: -164.479370 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.886 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -616.126865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.126865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.754064 (E_RNA) where: Base-Base interactions energy: -458.763 where: short stacking energy: -180.629 Base-Backbone interact. energy: -0.632 local terms energy: -157.359058 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -624.914289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.914289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.196864 (E_RNA) where: Base-Base interactions energy: -464.174 where: short stacking energy: -180.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.022216 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -606.573356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.573356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.866223 (E_RNA) where: Base-Base interactions energy: -465.341 where: short stacking energy: -177.274 Base-Backbone interact. energy: -0.339 local terms energy: -141.186378 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -49.388 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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -621.745196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.745196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.758447 (E_RNA) where: Base-Base interactions energy: -455.732 where: short stacking energy: -180.964 Base-Backbone interact. energy: -0.125 local terms energy: -166.901040 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -544.038263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.038263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339987 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.276 local terms energy: -136.856377 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 6.302 (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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -573.905174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123509 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -169.511 Base-Backbone interact. energy: 0.105 local terms energy: -138.579933 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -534.974532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.974532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.693161 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -148.802 Base-Backbone interact. energy: -1.295 local terms energy: -130.067562 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -643.103631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.103631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.263575 (E_RNA) where: Base-Base interactions energy: -475.541 where: short stacking energy: -185.173 Base-Backbone interact. energy: -0.238 local terms energy: -167.484443 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -642.919289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.919289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.008010 (E_RNA) where: Base-Base interactions energy: -482.993 where: short stacking energy: -186.217 Base-Backbone interact. energy: -0.122 local terms energy: -159.892628 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -51.246 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -631.014326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.014326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.213310 (E_RNA) where: Base-Base interactions energy: -468.883 where: short stacking energy: -180.340 Base-Backbone interact. energy: -0.167 local terms energy: -162.163819 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -619.522147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.522147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.868899 (E_RNA) where: Base-Base interactions energy: -463.082 where: short stacking energy: -176.868 Base-Backbone interact. energy: -0.002 local terms energy: -157.158211 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -621.530248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.530248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.714661 (E_RNA) where: Base-Base interactions energy: -469.998 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -151.716137 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -610.908465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.908465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.015030 (E_RNA) where: Base-Base interactions energy: -464.281 where: short stacking energy: -182.931 Base-Backbone interact. energy: -0.002 local terms energy: -146.731309 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -595.633365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924492 (E_RNA) where: Base-Base interactions energy: -450.045 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.001 local terms energy: -145.878937 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -585.972177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915348 (E_RNA) where: Base-Base interactions energy: -443.275 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.012 local terms energy: -143.628615 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -556.035513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524839 (E_RNA) where: Base-Base interactions energy: -430.742 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.433 local terms energy: -128.350252 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 3.489 (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: 323 Temperature: 1.350000 Total energy: -526.858150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.297577 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -151.144 Base-Backbone interact. energy: 1.169 local terms energy: -132.379690 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -639.801457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.801457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.076302 (E_RNA) where: Base-Base interactions energy: -480.154 where: short stacking energy: -185.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.921438 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -637.720398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.720398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.900067 (E_RNA) where: Base-Base interactions energy: -473.585 where: short stacking energy: -184.946 Base-Backbone interact. energy: -0.004 local terms energy: -164.310596 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -623.527119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.527119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.586307 (E_RNA) where: Base-Base interactions energy: -467.647 where: short stacking energy: -183.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.938044 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -619.524230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.524230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.767309 (E_RNA) where: Base-Base interactions energy: -469.807 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.288 local terms energy: -149.672298 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -51.713 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: 324 Temperature: 1.100000 Total energy: -621.706078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.706078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.807485 (E_RNA) where: Base-Base interactions energy: -461.940 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.000 local terms energy: -159.867417 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -51.715 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -610.670338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.670338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107571 (E_RNA) where: Base-Base interactions energy: -451.312 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.000 local terms energy: -159.794970 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -592.670087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090105 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.058 local terms energy: -148.458765 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -589.510757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.510757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271048 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.632 local terms energy: -151.202474 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -47.182 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -532.478576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.677464 (E_RNA) where: Base-Base interactions energy: -393.818 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.094 local terms energy: -140.452726 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -516.151325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.151325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437404 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -152.936 Base-Backbone interact. energy: 0.445 local terms energy: -120.521990 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -636.440727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.440727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.677392 (E_RNA) where: Base-Base interactions energy: -479.663 where: short stacking energy: -181.124 Base-Backbone interact. energy: -0.001 local terms energy: -157.013028 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.755 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: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -638.375030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.375030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.644450 (E_RNA) where: Base-Base interactions energy: -474.011 where: short stacking energy: -185.666 Base-Backbone interact. energy: -0.197 local terms energy: -164.436812 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -623.454049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.454049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.916201 (E_RNA) where: Base-Base interactions energy: -468.851 where: short stacking energy: -184.037 Base-Backbone interact. energy: -0.001 local terms energy: -155.063836 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.867 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -626.159120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.159120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.418109 (E_RNA) where: Base-Base interactions energy: -467.546 where: short stacking energy: -181.851 Base-Backbone interact. energy: -0.331 local terms energy: -158.540653 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -612.603358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.603358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024167 (E_RNA) where: Base-Base interactions energy: -451.081 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.212 local terms energy: -161.953304 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -601.932316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.412711 (E_RNA) where: Base-Base interactions energy: -448.931 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.046 local terms energy: -153.435217 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -598.086333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221061 (E_RNA) where: Base-Base interactions energy: -456.392 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.189 local terms energy: -141.639844 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -586.900191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.258521 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.409 local terms energy: -143.725983 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -532.915836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.915836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022361 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -139.852 Base-Backbone interact. energy: 0.299 local terms energy: -139.720520 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -517.957699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.957699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964265 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.244 local terms energy: -126.618818 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -642.855292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.855292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.981801 (E_RNA) where: Base-Base interactions energy: -478.130 where: short stacking energy: -185.233 Base-Backbone interact. energy: -0.157 local terms energy: -164.694681 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.154 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: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -637.191782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.191782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.288704 (E_RNA) where: Base-Base interactions energy: -479.989 where: short stacking energy: -186.992 Base-Backbone interact. energy: -0.041 local terms energy: -157.258553 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.624 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -630.847017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.847017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.294000 (E_RNA) where: Base-Base interactions energy: -466.833 where: short stacking energy: -185.416 Base-Backbone interact. energy: -0.001 local terms energy: -164.459912 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -618.466324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.466324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.651794 (E_RNA) where: Base-Base interactions energy: -461.509 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.000 local terms energy: -157.275505 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -612.216760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.464885 (E_RNA) where: Base-Base interactions energy: -462.182 where: short stacking energy: -177.487 Base-Backbone interact. energy: -0.284 local terms energy: -149.998665 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -606.395491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.395491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.624452 (E_RNA) where: Base-Base interactions energy: -459.184 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.013 local terms energy: -148.025576 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -610.397631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.397631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.740538 (E_RNA) where: Base-Base interactions energy: -449.776 where: short stacking energy: -178.408 Base-Backbone interact. energy: -0.001 local terms energy: -160.963746 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.923 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -588.217564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348884 (E_RNA) where: Base-Base interactions energy: -445.299 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.420 local terms energy: -142.629572 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -47.666 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -527.271986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.271986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.221831 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.846 local terms energy: -119.173441 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.950 (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: 326 Temperature: 1.350000 Total energy: -546.777952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.777952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.183590 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -151.176 Base-Backbone interact. energy: 2.217 local terms energy: -141.650976 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -645.455020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.455020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.582567 (E_RNA) where: Base-Base interactions energy: -473.502 where: short stacking energy: -181.898 Base-Backbone interact. energy: -0.042 local terms energy: -172.038676 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.115 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -636.169387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.169387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.509100 (E_RNA) where: Base-Base interactions energy: -471.740 where: short stacking energy: -180.934 Base-Backbone interact. energy: -0.003 local terms energy: -164.765568 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -626.626360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.626360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.046455 (E_RNA) where: Base-Base interactions energy: -470.208 where: short stacking energy: -181.014 Base-Backbone interact. energy: -0.584 local terms energy: -156.253850 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -617.132764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.132764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.289692 (E_RNA) where: Base-Base interactions energy: -461.574 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.003 local terms energy: -157.150291 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -618.382116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.382116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.502971 (E_RNA) where: Base-Base interactions energy: -462.208 where: short stacking energy: -172.869 Base-Backbone interact. energy: -0.002 local terms energy: -156.292980 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -50.677 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: 327 Temperature: 1.150000 Total energy: -615.630474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.630474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.807414 (E_RNA) where: Base-Base interactions energy: -461.639 where: short stacking energy: -179.456 Base-Backbone interact. energy: -0.001 local terms energy: -154.167465 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -594.401172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531694 (E_RNA) where: Base-Base interactions energy: -454.380 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.005 local terms energy: -140.146187 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -585.549138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.549138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161531 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.156 local terms energy: -141.938850 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -532.829712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.829712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025900 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.695 local terms energy: -131.744897 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -544.261435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213358 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -154.841 Base-Backbone interact. energy: 6.632 local terms energy: -133.663974 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -39.052 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -638.758058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.758058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.955229 (E_RNA) where: Base-Base interactions energy: -474.941 where: short stacking energy: -185.313 Base-Backbone interact. energy: -0.866 local terms energy: -163.147967 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.842 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -629.786841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.786841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.009487 (E_RNA) where: Base-Base interactions energy: -468.516 where: short stacking energy: -181.492 Base-Backbone interact. energy: -1.428 local terms energy: -160.065871 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.225 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: 328 Temperature: 1.000000 Total energy: -630.762326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.762326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.154600 (E_RNA) where: Base-Base interactions energy: -467.948 where: short stacking energy: -180.972 Base-Backbone interact. energy: -0.206 local terms energy: -163.667673 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -617.244817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.244817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.421346 (E_RNA) where: Base-Base interactions energy: -471.526 where: short stacking energy: -182.276 Base-Backbone interact. energy: -0.002 local terms energy: -145.892716 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -617.872297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.872297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.258720 (E_RNA) where: Base-Base interactions energy: -463.189 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.002 local terms energy: -155.067833 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -597.954993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.161718 (E_RNA) where: Base-Base interactions energy: -450.611 where: short stacking energy: -177.880 Base-Backbone interact. energy: -0.006 local terms energy: -147.544664 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -46.316 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -598.951241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267659 (E_RNA) where: Base-Base interactions energy: -450.785 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.412 local terms energy: -148.070467 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -46.959 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -587.797935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093964 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -172.134 Base-Backbone interact. energy: -0.257 local terms energy: -140.734333 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.236 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -531.204895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.204895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.988700 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.032 local terms energy: -114.562241 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -1.812 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -523.605617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.605617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.613424 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -149.182 Base-Backbone interact. energy: 0.026 local terms energy: -115.210122 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -650.804975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.804975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.025350 (E_RNA) where: Base-Base interactions energy: -473.314 where: short stacking energy: -181.416 Base-Backbone interact. energy: -0.122 local terms energy: -177.588497 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -51.507 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -632.855432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.855432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.260793 (E_RNA) where: Base-Base interactions energy: -470.844 where: short stacking energy: -183.442 Base-Backbone interact. energy: -0.000 local terms energy: -162.416496 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -627.884912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.884912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.017690 (E_RNA) where: Base-Base interactions energy: -464.904 where: short stacking energy: -177.021 Base-Backbone interact. energy: -0.001 local terms energy: -163.112846 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -621.856326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.856326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.452320 (E_RNA) where: Base-Base interactions energy: -466.568 where: short stacking energy: -180.674 Base-Backbone interact. energy: -0.001 local terms energy: -155.883150 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -619.531221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.531221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.044476 (E_RNA) where: Base-Base interactions energy: -461.807 where: short stacking energy: -178.287 Base-Backbone interact. energy: -0.001 local terms energy: -158.236888 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -598.854849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.973108 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.241 local terms energy: -151.879054 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -596.635902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.815595 (E_RNA) where: Base-Base interactions energy: -455.921 where: short stacking energy: -180.073 Base-Backbone interact. energy: -0.008 local terms energy: -140.886219 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -588.319407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918944 (E_RNA) where: Base-Base interactions energy: -451.982 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.061 local terms energy: -136.875405 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -529.516745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.516745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700778 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.248 local terms energy: -129.764089 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.979 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -525.597126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.597126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211566 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -149.384 Base-Backbone interact. energy: 3.835 local terms energy: -118.749841 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -641.167277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.167277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.667121 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -186.108 Base-Backbone interact. energy: -0.001 local terms energy: -167.810155 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -635.401432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.401432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.579433 (E_RNA) where: Base-Base interactions energy: -474.968 where: short stacking energy: -177.993 Base-Backbone interact. energy: -0.001 local terms energy: -160.610700 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.603 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -629.185968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.185968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.384681 (E_RNA) where: Base-Base interactions energy: -461.712 where: short stacking energy: -179.295 Base-Backbone interact. energy: -1.556 local terms energy: -166.117630 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -621.916161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.916161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.287148 (E_RNA) where: Base-Base interactions energy: -463.180 where: short stacking energy: -179.030 Base-Backbone interact. energy: -0.006 local terms energy: -159.100934 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -610.794943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.794943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.840913 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -177.307 Base-Backbone interact. energy: -0.001 local terms energy: -148.257228 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -604.504595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.697841 (E_RNA) where: Base-Base interactions energy: -453.963 where: short stacking energy: -174.287 Base-Backbone interact. energy: -0.640 local terms energy: -150.094813 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -590.728470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070398 (E_RNA) where: Base-Base interactions energy: -446.775 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.002 local terms energy: -144.293355 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -583.800523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102246 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.033 local terms energy: -144.263461 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -46.111 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: 330 Temperature: 1.300000 Total energy: -523.441392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.441392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.583563 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.063 local terms energy: -121.419835 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.142 (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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -528.231165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762697 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -153.377 Base-Backbone interact. energy: 0.120 local terms energy: -116.173080 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -640.735371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.735371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.906387 (E_RNA) where: Base-Base interactions energy: -476.091 where: short stacking energy: -186.956 Base-Backbone interact. energy: -0.002 local terms energy: -164.812975 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -49.834 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: 331 Temperature: 0.950000 Total energy: -634.232897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.232897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.348176 (E_RNA) where: Base-Base interactions energy: -479.281 where: short stacking energy: -184.110 Base-Backbone interact. energy: -0.000 local terms energy: -155.067280 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.896 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -627.288607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.288607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.455502 (E_RNA) where: Base-Base interactions energy: -463.263 where: short stacking energy: -180.084 Base-Backbone interact. energy: -0.001 local terms energy: -164.602258 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -620.479218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.479218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.559875 (E_RNA) where: Base-Base interactions energy: -471.832 where: short stacking energy: -179.886 Base-Backbone interact. energy: -0.001 local terms energy: -148.726981 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -611.492568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.492568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216645 (E_RNA) where: Base-Base interactions energy: -453.302 where: short stacking energy: -176.949 Base-Backbone interact. energy: -0.000 local terms energy: -158.914508 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -49.303 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -594.013259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328773 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.159 local terms energy: -146.429507 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -44.438 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -604.884263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.884263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095037 (E_RNA) where: Base-Base interactions energy: -451.621 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.244 local terms energy: -153.229375 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.577 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: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -588.250606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.250606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.431163 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.002 local terms energy: -145.478269 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -46.133 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -523.841049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.841049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.193105 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -149.810 Base-Backbone interact. energy: -1.017 local terms energy: -131.730575 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -528.845406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.845406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903578 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -150.942 Base-Backbone interact. energy: 0.643 local terms energy: -121.145036 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -636.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.050174 (E_RNA) where: Base-Base interactions energy: -478.428 where: short stacking energy: -185.965 Base-Backbone interact. energy: -0.122 local terms energy: -158.499992 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -633.732601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.732601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.104393 (E_RNA) where: Base-Base interactions energy: -473.436 where: short stacking energy: -182.559 Base-Backbone interact. energy: -0.127 local terms energy: -160.573949 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -626.721937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.721937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.056634 (E_RNA) where: Base-Base interactions energy: -465.719 where: short stacking energy: -180.605 Base-Backbone interact. energy: -0.149 local terms energy: -161.997336 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -612.122475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.122475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208222 (E_RNA) where: Base-Base interactions energy: -461.834 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.123 local terms energy: -150.251650 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.722 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -597.307603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.307603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.643152 (E_RNA) where: Base-Base interactions energy: -449.776 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.001 local terms energy: -147.865844 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -608.838429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.838429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022600 (E_RNA) where: Base-Base interactions energy: -465.580 where: short stacking energy: -180.699 Base-Backbone interact. energy: -0.157 local terms energy: -143.285517 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -610.825152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.250597 (E_RNA) where: Base-Base interactions energy: -452.174 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.750 local terms energy: -158.326765 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -578.930432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.278648 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -167.808 Base-Backbone interact. energy: -1.090 local terms energy: -139.943504 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.457 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: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -529.619387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.619387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.846377 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -147.887 Base-Backbone interact. energy: 0.674 local terms energy: -128.707396 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -524.036282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.036282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.996793 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.682 local terms energy: -132.909262 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -642.992085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.992085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.019266 (E_RNA) where: Base-Base interactions energy: -475.757 where: short stacking energy: -182.963 Base-Backbone interact. energy: -0.000 local terms energy: -167.262345 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -636.578367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.578367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.755131 (E_RNA) where: Base-Base interactions energy: -475.730 where: short stacking energy: -184.782 Base-Backbone interact. energy: -0.123 local terms energy: -160.902360 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -625.884083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.884083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.293029 (E_RNA) where: Base-Base interactions energy: -467.845 where: short stacking energy: -182.246 Base-Backbone interact. energy: -0.001 local terms energy: -158.728601 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -600.057410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336518 (E_RNA) where: Base-Base interactions energy: -455.968 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.280 local terms energy: -144.520398 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -616.993689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.993689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.139486 (E_RNA) where: Base-Base interactions energy: -465.002 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.006 local terms energy: -152.131327 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -50.227 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: 333 Temperature: 1.150000 Total energy: -603.855772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814666 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -177.860 Base-Backbone interact. energy: -0.157 local terms energy: -160.108016 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -590.138113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369127 (E_RNA) where: Base-Base interactions energy: -452.089 where: short stacking energy: -169.621 Base-Backbone interact. energy: 0.156 local terms energy: -138.436208 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -47.809 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -602.076419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560118 (E_RNA) where: Base-Base interactions energy: -451.734 where: short stacking energy: -177.917 Base-Backbone interact. energy: -0.012 local terms energy: -150.814665 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -530.259304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.259304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.567869 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -149.922 Base-Backbone interact. energy: 0.866 local terms energy: -123.732054 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -519.431841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.431841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948063 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.604 local terms energy: -138.121595 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -639.261543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.261543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.492436 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -183.160 Base-Backbone interact. energy: -0.000 local terms energy: -165.182440 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -636.526088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.526088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.944413 (E_RNA) where: Base-Base interactions energy: -473.270 where: short stacking energy: -184.946 Base-Backbone interact. energy: -0.000 local terms energy: -163.673950 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.412 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -626.536065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.536065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.676444 (E_RNA) where: Base-Base interactions energy: -467.560 where: short stacking energy: -181.787 Base-Backbone interact. energy: -0.001 local terms energy: -159.114945 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -608.426520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.442549 (E_RNA) where: Base-Base interactions energy: -458.408 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.003 local terms energy: -150.277469 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -614.761640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.761640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.216407 (E_RNA) where: Base-Base interactions energy: -464.103 where: short stacking energy: -176.543 Base-Backbone interact. energy: -0.041 local terms energy: -151.072273 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -611.182397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.182397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.454405 (E_RNA) where: Base-Base interactions energy: -452.182 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.002 local terms energy: -159.270253 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -585.163938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320666 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.173 local terms energy: -136.577627 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -47.105 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -591.981615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577841 (E_RNA) where: Base-Base interactions energy: -445.977 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.001 local terms energy: -146.599455 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -46.510 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: 334 Temperature: 1.300000 Total energy: -519.167554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.167554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.751653 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -148.016 Base-Backbone interact. energy: 0.629 local terms energy: -119.870703 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -526.975102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.975102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.865224 (E_RNA) where: Base-Base interactions energy: -398.239 where: short stacking energy: -147.823 Base-Backbone interact. energy: -2.755 local terms energy: -127.870738 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -641.027804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.027804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.574520 (E_RNA) where: Base-Base interactions energy: -480.141 where: short stacking energy: -188.129 Base-Backbone interact. energy: -0.044 local terms energy: -161.389623 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -643.642635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.642635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.820452 (E_RNA) where: Base-Base interactions energy: -474.734 where: short stacking energy: -184.634 Base-Backbone interact. energy: -0.321 local terms energy: -168.815860 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -624.791221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.791221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.061888 (E_RNA) where: Base-Base interactions energy: -462.897 where: short stacking energy: -177.909 Base-Backbone interact. energy: -0.158 local terms energy: -162.006658 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -626.914276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.914276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.099534 (E_RNA) where: Base-Base interactions energy: -478.713 where: short stacking energy: -182.931 Base-Backbone interact. energy: -0.214 local terms energy: -148.172511 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -618.076035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.076035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.291122 (E_RNA) where: Base-Base interactions energy: -458.926 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.000 local terms energy: -159.364579 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -599.042948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354792 (E_RNA) where: Base-Base interactions energy: -448.833 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.006 local terms energy: -150.515692 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -48.191 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: 335 Temperature: 1.200000 Total energy: -605.517535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.517535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.062826 (E_RNA) where: Base-Base interactions energy: -458.323 where: short stacking energy: -176.605 Base-Backbone interact. energy: -0.002 local terms energy: -147.737610 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -598.523126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.523126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.823730 (E_RNA) where: Base-Base interactions energy: -452.234 where: short stacking energy: -175.178 Base-Backbone interact. energy: -0.001 local terms energy: -146.589549 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -531.482152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303952 (E_RNA) where: Base-Base interactions energy: -402.811 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.770 local terms energy: -129.722555 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -539.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307336 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -156.008 Base-Backbone interact. energy: 0.638 local terms energy: -128.295637 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -633.935384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.935384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.392072 (E_RNA) where: Base-Base interactions energy: -475.082 where: short stacking energy: -182.426 Base-Backbone interact. energy: -0.134 local terms energy: -159.176128 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.227 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: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -635.724305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.724305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.915087 (E_RNA) where: Base-Base interactions energy: -469.659 where: short stacking energy: -181.946 Base-Backbone interact. energy: -0.041 local terms energy: -166.214765 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -623.868329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.868329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.145885 (E_RNA) where: Base-Base interactions energy: -474.116 where: short stacking energy: -182.418 Base-Backbone interact. energy: -0.001 local terms energy: -150.029263 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -618.535730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.535730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.137223 (E_RNA) where: Base-Base interactions energy: -461.492 where: short stacking energy: -178.529 Base-Backbone interact. energy: -0.216 local terms energy: -157.428718 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -611.589001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.589001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.665686 (E_RNA) where: Base-Base interactions energy: -456.684 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.451 local terms energy: -154.530224 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -46.745 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -598.374962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.374962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.911370 (E_RNA) where: Base-Base interactions energy: -454.461 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.001 local terms energy: -144.448940 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -599.535425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059610 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.004 local terms energy: -155.177940 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -572.709073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.383770 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.633 local terms energy: -132.085190 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -549.628898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474036 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -155.659 Base-Backbone interact. energy: 0.459 local terms energy: -136.537778 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -543.239577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.239577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633382 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.506 local terms energy: -131.909575 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -641.766739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.766739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.018930 (E_RNA) where: Base-Base interactions energy: -474.874 where: short stacking energy: -182.573 Base-Backbone interact. energy: -0.001 local terms energy: -167.144718 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.051 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: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -637.303821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.303821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.456497 (E_RNA) where: Base-Base interactions energy: -475.355 where: short stacking energy: -186.773 Base-Backbone interact. energy: -0.157 local terms energy: -161.944286 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -50.633 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -623.869578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.869578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.177970 (E_RNA) where: Base-Base interactions energy: -455.332 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.151 local terms energy: -168.695240 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.276 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -626.435406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.435406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.531577 (E_RNA) where: Base-Base interactions energy: -469.045 where: short stacking energy: -180.021 Base-Backbone interact. energy: -0.000 local terms energy: -157.485887 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -607.644170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.644170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812133 (E_RNA) where: Base-Base interactions energy: -459.680 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.000 local terms energy: -148.842229 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -611.134037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.191609 (E_RNA) where: Base-Base interactions energy: -461.109 where: short stacking energy: -179.028 Base-Backbone interact. energy: -0.001 local terms energy: -150.082319 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.418 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -607.327401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.327401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.787507 (E_RNA) where: Base-Base interactions energy: -463.175 where: short stacking energy: -177.239 Base-Backbone interact. energy: -0.008 local terms energy: -144.603776 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -579.209611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248666 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.051 local terms energy: -141.154991 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -535.682316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.272369 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -149.031 Base-Backbone interact. energy: 3.667 local terms energy: -130.716938 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -518.239995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.239995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.615277 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -145.414 Base-Backbone interact. energy: 2.572 local terms energy: -126.810727 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -646.650019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.650019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.960636 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -185.558 Base-Backbone interact. energy: -0.042 local terms energy: -170.215935 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -631.118359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.118359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.288467 (E_RNA) where: Base-Base interactions energy: -473.733 where: short stacking energy: -182.199 Base-Backbone interact. energy: -0.002 local terms energy: -157.553861 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -49.322 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: 338 Temperature: 1.000000 Total energy: -633.277355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.277355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.612217 (E_RNA) where: Base-Base interactions energy: -468.099 where: short stacking energy: -181.260 Base-Backbone interact. energy: -0.292 local terms energy: -165.221528 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -621.917536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.917536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.103887 (E_RNA) where: Base-Base interactions energy: -467.225 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.918 local terms energy: -153.960743 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -47.351 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: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -618.349986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.349986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.639550 (E_RNA) where: Base-Base interactions energy: -464.149 where: short stacking energy: -179.419 Base-Backbone interact. energy: -0.000 local terms energy: -154.489587 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -606.483017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.483017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986939 (E_RNA) where: Base-Base interactions energy: -452.049 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.001 local terms energy: -154.936953 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.267 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -593.503824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221488 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.137 local terms energy: -147.941837 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.948 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -588.556244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674364 (E_RNA) where: Base-Base interactions energy: -452.974 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.050 local terms energy: -135.649986 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -525.599700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.599700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.557740 (E_RNA) where: Base-Base interactions energy: -408.696 where: short stacking energy: -151.249 Base-Backbone interact. energy: 1.816 local terms energy: -120.603652 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -526.103376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.103376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785063 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -150.473 Base-Backbone interact. energy: -1.510 local terms energy: -128.040079 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -634.655266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.655266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.759559 (E_RNA) where: Base-Base interactions energy: -471.483 where: short stacking energy: -179.767 Base-Backbone interact. energy: -0.001 local terms energy: -163.275168 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.816 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: 339 Temperature: 0.950000 Total energy: -641.509707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.509707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.775987 (E_RNA) where: Base-Base interactions energy: -473.551 where: short stacking energy: -185.541 Base-Backbone interact. energy: -0.001 local terms energy: -168.224963 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.993 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -623.575442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.575442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.933808 (E_RNA) where: Base-Base interactions energy: -466.008 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.007 local terms energy: -157.918667 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -46.969 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -625.626435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.626435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.755743 (E_RNA) where: Base-Base interactions energy: -471.244 where: short stacking energy: -182.143 Base-Backbone interact. energy: -0.047 local terms energy: -154.464365 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.056 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -614.423669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.423669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.753582 (E_RNA) where: Base-Base interactions energy: -457.711 where: short stacking energy: -179.257 Base-Backbone interact. energy: -0.001 local terms energy: -157.041265 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -602.788550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.788550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076270 (E_RNA) where: Base-Base interactions energy: -459.025 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.010 local terms energy: -144.041410 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -596.589145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067163 (E_RNA) where: Base-Base interactions energy: -455.153 where: short stacking energy: -177.774 Base-Backbone interact. energy: -0.124 local terms energy: -142.288715 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -590.273794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462102 (E_RNA) where: Base-Base interactions energy: -457.739 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.001 local terms energy: -132.722369 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -46.363 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -530.469080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.469080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737943 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -145.560 Base-Backbone interact. energy: 1.884 local terms energy: -135.990450 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -533.449978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.805265 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -148.373 Base-Backbone interact. energy: 2.305 local terms energy: -128.373203 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -640.919118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.919118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.182627 (E_RNA) where: Base-Base interactions energy: -471.402 where: short stacking energy: -184.119 Base-Backbone interact. energy: -0.001 local terms energy: -169.779468 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -633.498847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.498847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.616619 (E_RNA) where: Base-Base interactions energy: -473.971 where: short stacking energy: -179.503 Base-Backbone interact. energy: -0.001 local terms energy: -159.644801 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.374 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -629.774390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.774390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.917931 (E_RNA) where: Base-Base interactions energy: -469.014 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.486 local terms energy: -160.418214 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -47.835 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -629.393195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.393195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.656869 (E_RNA) where: Base-Base interactions energy: -473.758 where: short stacking energy: -182.314 Base-Backbone interact. energy: -0.008 local terms energy: -155.891751 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -617.103615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.103615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.541134 (E_RNA) where: Base-Base interactions energy: -460.603 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.486 local terms energy: -156.451909 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -593.417493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995729 (E_RNA) where: Base-Base interactions energy: -449.140 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.222 local terms energy: -144.633354 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.004 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: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -600.323808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564560 (E_RNA) where: Base-Base interactions energy: -458.276 where: short stacking energy: -177.296 Base-Backbone interact. energy: -0.003 local terms energy: -142.285437 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -578.429158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.429158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801372 (E_RNA) where: Base-Base interactions energy: -438.904 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.008 local terms energy: -139.888839 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -45.914 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -544.804059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.512413 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -151.374 Base-Backbone interact. energy: 0.103 local terms energy: -127.136914 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -507.477247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.477247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.231306 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -147.058 Base-Backbone interact. energy: 1.951 local terms energy: -120.569191 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -639.181569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.181569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.448402 (E_RNA) where: Base-Base interactions energy: -470.192 where: short stacking energy: -185.747 Base-Backbone interact. energy: -0.124 local terms energy: -169.132429 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.306 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -632.897898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.897898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.079997 (E_RNA) where: Base-Base interactions energy: -476.736 where: short stacking energy: -186.497 Base-Backbone interact. energy: -0.001 local terms energy: -156.343124 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -626.062053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.062053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.528092 (E_RNA) where: Base-Base interactions energy: -465.011 where: short stacking energy: -179.977 Base-Backbone interact. energy: -0.006 local terms energy: -161.510949 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -617.017554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.017554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.264558 (E_RNA) where: Base-Base interactions energy: -459.264 where: short stacking energy: -177.765 Base-Backbone interact. energy: -0.217 local terms energy: -157.783865 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -50.954 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -618.749725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.749725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.235950 (E_RNA) where: Base-Base interactions energy: -464.548 where: short stacking energy: -180.165 Base-Backbone interact. energy: -0.002 local terms energy: -154.685999 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -50.281 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -588.571386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.571386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954314 (E_RNA) where: Base-Base interactions energy: -451.165 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.585 local terms energy: -137.203881 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -601.877035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.395824 (E_RNA) where: Base-Base interactions energy: -463.243 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.289 local terms energy: -138.863358 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -592.506323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058918 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.157 local terms energy: -147.699380 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -46.635 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -533.446306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.192990 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -148.097 Base-Backbone interact. energy: 0.566 local terms energy: -124.897361 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -506.296367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.296367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.297809 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -145.986 Base-Backbone interact. energy: -1.576 local terms energy: -129.392880 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -644.946694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.946694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.325000 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -187.113 Base-Backbone interact. energy: -0.001 local terms energy: -169.746963 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.599 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -647.960481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.960481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.304424 (E_RNA) where: Base-Base interactions energy: -475.473 where: short stacking energy: -185.606 Base-Backbone interact. energy: -0.157 local terms energy: -172.673673 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -630.265559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.265559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.469012 (E_RNA) where: Base-Base interactions energy: -469.466 where: short stacking energy: -180.879 Base-Backbone interact. energy: -0.000 local terms energy: -161.003264 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -51.501 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -620.097145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.097145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.310182 (E_RNA) where: Base-Base interactions energy: -464.711 where: short stacking energy: -183.294 Base-Backbone interact. energy: -0.501 local terms energy: -155.097249 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -609.128024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.128024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.582482 (E_RNA) where: Base-Base interactions energy: -459.978 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.125 local terms energy: -149.479304 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -607.918077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554371 (E_RNA) where: Base-Base interactions energy: -450.965 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.082 local terms energy: -157.506595 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -49.977 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -603.067296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266907 (E_RNA) where: Base-Base interactions energy: -459.812 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.002 local terms energy: -143.452789 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.674 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -587.374053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.374053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374256 (E_RNA) where: Base-Base interactions energy: -444.752 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.006 local terms energy: -143.616004 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -538.664711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.664711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.673013 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -152.909 Base-Backbone interact. energy: 1.607 local terms energy: -126.718155 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -517.172977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.172977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070900 (E_RNA) where: Base-Base interactions energy: -379.900 where: short stacking energy: -140.363 Base-Backbone interact. energy: -1.106 local terms energy: -138.064477 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 1.898 (S_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: 343 Temperature: 0.900000 Total energy: -653.144344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.144344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.251159 (E_RNA) where: Base-Base interactions energy: -486.961 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.280 local terms energy: -166.010404 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.051 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: 343 Temperature: 0.950000 Total energy: -633.030022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.030022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.237271 (E_RNA) where: Base-Base interactions energy: -470.985 where: short stacking energy: -181.391 Base-Backbone interact. energy: -0.336 local terms energy: -161.917015 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -624.522588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.522588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.823795 (E_RNA) where: Base-Base interactions energy: -465.379 where: short stacking energy: -180.179 Base-Backbone interact. energy: -0.001 local terms energy: -159.443891 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -621.933493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.933493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.130207 (E_RNA) where: Base-Base interactions energy: -471.492 where: short stacking energy: -182.255 Base-Backbone interact. energy: -0.293 local terms energy: -150.345613 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.291 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -604.276493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641803 (E_RNA) where: Base-Base interactions energy: -458.797 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.123 local terms energy: -145.721545 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -609.272521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.272521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795598 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -179.005 Base-Backbone interact. energy: -0.003 local terms energy: -160.898370 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -595.936316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374468 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -154.483512 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -591.298392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037323 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -177.410 Base-Backbone interact. energy: -0.003 local terms energy: -147.478741 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.131 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: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -543.329957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780713 (E_RNA) where: Base-Base interactions energy: -405.281 where: short stacking energy: -152.246 Base-Backbone interact. energy: 0.779 local terms energy: -142.277826 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -528.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.186830 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -146.361 Base-Backbone interact. energy: -1.227 local terms energy: -128.596454 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 3.643 (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: 344 Temperature: 0.900000 Total energy: -649.640946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.640946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.898586 (E_RNA) where: Base-Base interactions energy: -482.607 where: short stacking energy: -188.773 Base-Backbone interact. energy: -0.197 local terms energy: -167.095285 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -634.690321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.690321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.774458 (E_RNA) where: Base-Base interactions energy: -466.892 where: short stacking energy: -181.472 Base-Backbone interact. energy: -0.041 local terms energy: -167.841004 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.908 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: 344 Temperature: 1.000000 Total energy: -631.014948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.014948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.165099 (E_RNA) where: Base-Base interactions energy: -471.399 where: short stacking energy: -177.589 Base-Backbone interact. energy: -0.244 local terms energy: -159.522067 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.054 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -614.244719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.244719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.521956 (E_RNA) where: Base-Base interactions energy: -469.820 where: short stacking energy: -182.515 Base-Backbone interact. energy: -0.075 local terms energy: -144.627169 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.196 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: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -617.707246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.707246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.735144 (E_RNA) where: Base-Base interactions energy: -470.876 where: short stacking energy: -180.588 Base-Backbone interact. energy: -0.002 local terms energy: -146.857349 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.072 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -605.158452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.158452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.775806 (E_RNA) where: Base-Base interactions energy: -470.074 where: short stacking energy: -184.711 Base-Backbone interact. energy: -0.044 local terms energy: -135.657839 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -591.050575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.050575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714230 (E_RNA) where: Base-Base interactions energy: -448.980 where: short stacking energy: -173.983 Base-Backbone interact. energy: -0.360 local terms energy: -142.374327 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -47.348 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: 344 Temperature: 1.250000 Total energy: -594.275467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421102 (E_RNA) where: Base-Base interactions energy: -451.995 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.001 local terms energy: -142.425072 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -551.210372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.210372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781770 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -152.844 Base-Backbone interact. energy: -1.241 local terms energy: -144.292556 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -523.789022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.789022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079174 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.802 local terms energy: -119.733566 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -648.675626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.675626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.812253 (E_RNA) where: Base-Base interactions energy: -475.761 where: short stacking energy: -184.062 Base-Backbone interact. energy: -0.000 local terms energy: -173.489875 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -630.643026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.643026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.850038 (E_RNA) where: Base-Base interactions energy: -473.795 where: short stacking energy: -181.072 Base-Backbone interact. energy: -0.047 local terms energy: -157.007744 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -626.285338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.285338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.688152 (E_RNA) where: Base-Base interactions energy: -462.591 where: short stacking energy: -177.961 Base-Backbone interact. energy: -0.001 local terms energy: -164.096714 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -627.741273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.741273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.120606 (E_RNA) where: Base-Base interactions energy: -459.041 where: short stacking energy: -176.986 Base-Backbone interact. energy: -0.211 local terms energy: -168.868345 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -604.994765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304606 (E_RNA) where: Base-Base interactions energy: -446.613 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.046 local terms energy: -158.645618 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -604.315072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.315072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447100 (E_RNA) where: Base-Base interactions energy: -453.967 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.156 local terms energy: -150.324095 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -594.816886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224229 (E_RNA) where: Base-Base interactions energy: -456.648 where: short stacking energy: -178.194 Base-Backbone interact. energy: -0.575 local terms energy: -139.034767 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -574.389380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.637979 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.241 local terms energy: -140.515011 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -556.817804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.817804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585308 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.355 local terms energy: -132.415946 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -508.238744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.059321 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -151.352 Base-Backbone interact. energy: 3.388 local terms energy: -128.193285 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -642.538168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.538168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.705094 (E_RNA) where: Base-Base interactions energy: -479.920 where: short stacking energy: -184.460 Base-Backbone interact. energy: -0.042 local terms energy: -162.774420 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -638.007275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.007275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.310448 (E_RNA) where: Base-Base interactions energy: -474.362 where: short stacking energy: -180.193 Base-Backbone interact. energy: -0.414 local terms energy: -163.535223 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -631.183886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.183886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.471887 (E_RNA) where: Base-Base interactions energy: -459.863 where: short stacking energy: -179.440 Base-Backbone interact. energy: -0.501 local terms energy: -171.107997 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.643 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -619.870045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.870045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.155128 (E_RNA) where: Base-Base interactions energy: -473.855 where: short stacking energy: -179.302 Base-Backbone interact. energy: -0.008 local terms energy: -146.292895 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -625.622797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.622797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.921988 (E_RNA) where: Base-Base interactions energy: -463.386 where: short stacking energy: -180.441 Base-Backbone interact. energy: -0.037 local terms energy: -162.498530 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -601.762211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015141 (E_RNA) where: Base-Base interactions energy: -452.008 where: short stacking energy: -178.523 Base-Backbone interact. energy: -0.239 local terms energy: -149.768430 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -47.277 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: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -599.818393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150610 (E_RNA) where: Base-Base interactions energy: -455.526 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.000 local terms energy: -144.624129 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -596.476198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836467 (E_RNA) where: Base-Base interactions energy: -454.643 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.041 local terms energy: -142.151838 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -536.032559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.651792 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.797 local terms energy: -120.933001 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -40.063 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -524.142920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.142920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.595416 (E_RNA) where: Base-Base interactions energy: -405.937 where: short stacking energy: -149.843 Base-Backbone interact. energy: 2.650 local terms energy: -121.308646 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -642.896168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.896168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.325364 (E_RNA) where: Base-Base interactions energy: -481.130 where: short stacking energy: -188.434 Base-Backbone interact. energy: -0.001 local terms energy: -162.420841 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -636.494667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.494667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.733211 (E_RNA) where: Base-Base interactions energy: -480.690 where: short stacking energy: -187.080 Base-Backbone interact. energy: -0.128 local terms energy: -155.915506 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.090 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: 347 Temperature: 1.000000 Total energy: -624.544508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.544508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.795216 (E_RNA) where: Base-Base interactions energy: -470.958 where: short stacking energy: -181.927 Base-Backbone interact. energy: -0.254 local terms energy: -153.583402 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.027 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -618.713694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.713694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.788850 (E_RNA) where: Base-Base interactions energy: -467.113 where: short stacking energy: -178.124 Base-Backbone interact. energy: -0.249 local terms energy: -151.426842 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.499 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -601.388891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700111 (E_RNA) where: Base-Base interactions energy: -450.884 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.337 local terms energy: -150.479719 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.888 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -614.571442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.571442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846512 (E_RNA) where: Base-Base interactions energy: -459.149 where: short stacking energy: -174.779 Base-Backbone interact. energy: -0.597 local terms energy: -155.100170 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -47.148 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -594.421530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.421530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024422 (E_RNA) where: Base-Base interactions energy: -444.742 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.122 local terms energy: -150.159961 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -601.338695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485046 (E_RNA) where: Base-Base interactions energy: -450.288 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.001 local terms energy: -151.195999 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -529.612143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975448 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -151.308 Base-Backbone interact. energy: 2.331 local terms energy: -115.947487 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -507.272487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.272487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.501875 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -153.094 Base-Backbone interact. energy: 0.161 local terms energy: -122.148954 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 3.229 (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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -642.077641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.077641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.345365 (E_RNA) where: Base-Base interactions energy: -479.922 where: short stacking energy: -186.389 Base-Backbone interact. energy: -0.001 local terms energy: -162.422976 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -637.947906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.947906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.071148 (E_RNA) where: Base-Base interactions energy: -479.258 where: short stacking energy: -184.821 Base-Backbone interact. energy: -0.000 local terms energy: -158.813309 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.449 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -626.872912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.872912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.919360 (E_RNA) where: Base-Base interactions energy: -468.277 where: short stacking energy: -178.818 Base-Backbone interact. energy: -0.000 local terms energy: -158.641868 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.706 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: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -621.551906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.551906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.775502 (E_RNA) where: Base-Base interactions energy: -465.809 where: short stacking energy: -176.510 Base-Backbone interact. energy: -0.002 local terms energy: -155.964684 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -601.541875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.541875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695676 (E_RNA) where: Base-Base interactions energy: -454.505 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.008 local terms energy: -147.182539 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -46.512 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -616.971546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.971546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.192912 (E_RNA) where: Base-Base interactions energy: -464.369 where: short stacking energy: -176.220 Base-Backbone interact. energy: -0.001 local terms energy: -152.858347 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.221 (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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -602.739561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.008332 (E_RNA) where: Base-Base interactions energy: -460.547 where: short stacking energy: -172.144 Base-Backbone interact. energy: -1.206 local terms energy: -141.254966 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -590.372749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580591 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -152.331210 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -526.282242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866793 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -147.707 Base-Backbone interact. energy: 1.626 local terms energy: -121.663778 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -524.205945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.205945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.777224 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.392 local terms energy: -128.241784 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -39.830 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -641.879870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.879870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.965668 (E_RNA) where: Base-Base interactions energy: -469.912 where: short stacking energy: -179.541 Base-Backbone interact. energy: -0.239 local terms energy: -171.814595 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.125 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -636.402133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.402133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.517759 (E_RNA) where: Base-Base interactions energy: -469.399 where: short stacking energy: -184.075 Base-Backbone interact. energy: -0.122 local terms energy: -166.996341 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -52.699 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -625.910773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.910773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.044450 (E_RNA) where: Base-Base interactions energy: -468.977 where: short stacking energy: -181.481 Base-Backbone interact. energy: -0.211 local terms energy: -156.976100 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -614.685347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.685347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.979532 (E_RNA) where: Base-Base interactions energy: -458.345 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.001 local terms energy: -156.632880 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -594.153931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342943 (E_RNA) where: Base-Base interactions energy: -450.587 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.001 local terms energy: -143.754890 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.716 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: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -606.959554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.959554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185670 (E_RNA) where: Base-Base interactions energy: -458.226 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.001 local terms energy: -148.959062 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -602.552057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.552057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981457 (E_RNA) where: Base-Base interactions energy: -451.840 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.007 local terms energy: -151.135127 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -555.777590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.007411 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -163.256 Base-Backbone interact. energy: 0.859 local terms energy: -132.751733 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -575.184341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.979111 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.403 local terms energy: -138.958547 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -47.109 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: 349 Temperature: 1.350000 Total energy: -524.554052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.554052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.986189 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.826 local terms energy: -124.999272 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 3.432 (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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -644.694824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.694824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.752427 (E_RNA) where: Base-Base interactions energy: -476.186 where: short stacking energy: -182.690 Base-Backbone interact. energy: -0.239 local terms energy: -168.327530 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -630.314469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.314469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.351588 (E_RNA) where: Base-Base interactions energy: -471.082 where: short stacking energy: -179.768 Base-Backbone interact. energy: -0.001 local terms energy: -159.268490 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.758 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -628.605490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.605490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.278036 (E_RNA) where: Base-Base interactions energy: -474.277 where: short stacking energy: -181.427 Base-Backbone interact. energy: -0.321 local terms energy: -154.680026 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.410 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -616.543815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.543815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.156227 (E_RNA) where: Base-Base interactions energy: -455.333 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.123 local terms energy: -161.808610 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -612.373190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.373190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623780 (E_RNA) where: Base-Base interactions energy: -459.670 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.001 local terms energy: -153.441687 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -593.877058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060557 (E_RNA) where: Base-Base interactions energy: -454.301 where: short stacking energy: -174.968 Base-Backbone interact. energy: -0.002 local terms energy: -139.757745 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -47.026 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -603.289524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.289524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354759 (E_RNA) where: Base-Base interactions energy: -461.165 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.019 local terms energy: -142.170353 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.942 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -549.588740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.588740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915125 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -159.714 Base-Backbone interact. energy: 4.991 local terms energy: -132.609096 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -516.473047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.473047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.132940 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.322 local terms energy: -120.011172 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -580.657755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.657755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088925 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -166.151 Base-Backbone interact. energy: 0.018 local terms energy: -140.296679 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -642.063160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.063160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.346518 (E_RNA) where: Base-Base interactions energy: -472.716 where: short stacking energy: -183.807 Base-Backbone interact. energy: -0.282 local terms energy: -169.427989 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -637.082206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.082206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.217915 (E_RNA) where: Base-Base interactions energy: -469.327 where: short stacking energy: -180.019 Base-Backbone interact. energy: -0.280 local terms energy: -167.610717 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -49.178 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -618.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.476594 (E_RNA) where: Base-Base interactions energy: -456.886 where: short stacking energy: -175.021 Base-Backbone interact. energy: -0.293 local terms energy: -161.297424 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -617.334164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.334164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.584681 (E_RNA) where: Base-Base interactions energy: -469.609 where: short stacking energy: -181.850 Base-Backbone interact. energy: -0.157 local terms energy: -147.817731 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.295 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: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -610.678785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.883439 (E_RNA) where: Base-Base interactions energy: -462.304 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.006 local terms energy: -148.573322 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -49.092 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: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -618.765448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.765448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.205964 (E_RNA) where: Base-Base interactions energy: -462.746 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.000 local terms energy: -156.459321 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.515 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -588.559045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838757 (E_RNA) where: Base-Base interactions energy: -450.027 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.241 local terms energy: -138.571456 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.326 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -525.477049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.477049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.463566 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -148.478 Base-Backbone interact. energy: 0.236 local terms energy: -118.860752 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -35.676 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -552.088189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.088189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.887663 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -152.872 Base-Backbone interact. energy: 0.008 local terms energy: -131.545274 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -575.044432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.044432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489109 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.138 local terms energy: -139.165202 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -649.832857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.832857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.940297 (E_RNA) where: Base-Base interactions energy: -477.889 where: short stacking energy: -186.021 Base-Backbone interact. energy: -0.004 local terms energy: -172.475477 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -642.572836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.572836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.864233 (E_RNA) where: Base-Base interactions energy: -471.043 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.321 local terms energy: -171.500107 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -621.825299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.825299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.009887 (E_RNA) where: Base-Base interactions energy: -461.133 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.174 local terms energy: -160.858737 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.185 (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: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -623.882860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.882860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.986267 (E_RNA) where: Base-Base interactions energy: -462.637 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.003 local terms energy: -161.346293 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.216 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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -619.534864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.534864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.802422 (E_RNA) where: Base-Base interactions energy: -457.298 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.001 local terms energy: -162.502764 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -606.577383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937087 (E_RNA) where: Base-Base interactions energy: -463.371 where: short stacking energy: -181.126 Base-Backbone interact. energy: -0.818 local terms energy: -142.748258 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -557.386126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670157 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.321 local terms energy: -131.579746 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -579.971255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.971255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282098 (E_RNA) where: Base-Base interactions energy: -448.435 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.002 local terms energy: -131.845010 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -591.127373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316740 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -175.220 Base-Backbone interact. energy: -0.001 local terms energy: -145.038906 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -530.663151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.663151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653622 (E_RNA) where: Base-Base interactions energy: -394.098 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.711 local terms energy: -139.844500 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -40.129 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -649.780878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.780878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.073377 (E_RNA) where: Base-Base interactions energy: -481.204 where: short stacking energy: -190.585 Base-Backbone interact. energy: -0.041 local terms energy: -168.827975 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.074 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -631.660311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.660311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.946281 (E_RNA) where: Base-Base interactions energy: -468.749 where: short stacking energy: -182.746 Base-Backbone interact. energy: -0.005 local terms energy: -163.781516 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -622.498575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.498575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.697940 (E_RNA) where: Base-Base interactions energy: -464.126 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.042 local terms energy: -158.530184 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -629.934043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.934043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.096238 (E_RNA) where: Base-Base interactions energy: -474.282 where: short stacking energy: -187.043 Base-Backbone interact. energy: -0.048 local terms energy: -155.766191 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -631.631491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.631491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.884949 (E_RNA) where: Base-Base interactions energy: -477.328 where: short stacking energy: -184.188 Base-Backbone interact. energy: -0.003 local terms energy: -154.553858 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.586 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -571.406710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.406710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908869 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -161.578 Base-Backbone interact. energy: -1.567 local terms energy: -132.513297 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -590.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361377 (E_RNA) where: Base-Base interactions energy: -457.107 where: short stacking energy: -180.265 Base-Backbone interact. energy: -0.421 local terms energy: -132.900590 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -596.693616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.051161 (E_RNA) where: Base-Base interactions energy: -454.563 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.000 local terms energy: -142.487572 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -570.409279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856830 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.595 local terms energy: -137.718809 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -531.443436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.443436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.374572 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -153.661 Base-Backbone interact. energy: 1.049 local terms energy: -134.437645 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -640.444616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.444616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.564895 (E_RNA) where: Base-Base interactions energy: -487.109 where: short stacking energy: -194.597 Base-Backbone interact. energy: -0.000 local terms energy: -153.455248 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -636.398944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.398944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.438028 (E_RNA) where: Base-Base interactions energy: -478.682 where: short stacking energy: -184.957 Base-Backbone interact. energy: -0.239 local terms energy: -157.798550 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -627.203969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.203969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.604198 (E_RNA) where: Base-Base interactions energy: -469.833 where: short stacking energy: -183.997 Base-Backbone interact. energy: -0.005 local terms energy: -157.765890 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -48.802 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: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -615.430168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.430168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.839807 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.075 local terms energy: -161.743104 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.315 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: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -619.660818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.660818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.789025 (E_RNA) where: Base-Base interactions energy: -469.464 where: short stacking energy: -178.827 Base-Backbone interact. energy: -0.126 local terms energy: -150.198926 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -571.213285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635692 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -164.192 Base-Backbone interact. energy: -1.462 local terms energy: -136.578904 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -612.320624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.529583 (E_RNA) where: Base-Base interactions energy: -455.546 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.001 local terms energy: -156.982761 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -595.699510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835791 (E_RNA) where: Base-Base interactions energy: -455.359 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.002 local terms energy: -140.523027 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -560.774581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.774581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566798 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.199 local terms energy: -141.182295 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -502.951512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.798699 (E_RNA) where: Base-Base interactions energy: -382.436 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.324 local terms energy: -123.039278 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -639.795321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.795321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.913983 (E_RNA) where: Base-Base interactions energy: -474.011 where: short stacking energy: -183.421 Base-Backbone interact. energy: -0.000 local terms energy: -165.903121 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -638.081486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.081486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.144991 (E_RNA) where: Base-Base interactions energy: -478.180 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.001 local terms energy: -159.963489 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -624.343533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.343533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.442791 (E_RNA) where: Base-Base interactions energy: -467.389 where: short stacking energy: -179.831 Base-Backbone interact. energy: -0.012 local terms energy: -157.385621 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -629.140361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.140361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.246316 (E_RNA) where: Base-Base interactions energy: -471.638 where: short stacking energy: -178.022 Base-Backbone interact. energy: -0.000 local terms energy: -157.608318 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -609.214819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.214819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.536962 (E_RNA) where: Base-Base interactions energy: -460.204 where: short stacking energy: -177.096 Base-Backbone interact. energy: -0.078 local terms energy: -149.254739 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -610.443865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.443865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.679424 (E_RNA) where: Base-Base interactions energy: -463.609 where: short stacking energy: -177.055 Base-Backbone interact. energy: -0.004 local terms energy: -147.065672 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -560.842384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.842384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235493 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -160.712 Base-Backbone interact. energy: 4.279 local terms energy: -143.952715 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -584.725563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757103 (E_RNA) where: Base-Base interactions energy: -450.806 where: short stacking energy: -171.611 Base-Backbone interact. energy: -0.037 local terms energy: -136.115907 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -565.093405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713106 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.014 local terms energy: -138.448518 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -524.909833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.909833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726686 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.520 local terms energy: -124.764850 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -644.749779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.749779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.116877 (E_RNA) where: Base-Base interactions energy: -476.783 where: short stacking energy: -184.059 Base-Backbone interact. energy: -0.405 local terms energy: -167.979604 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -634.954685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.954685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.317412 (E_RNA) where: Base-Base interactions energy: -475.622 where: short stacking energy: -184.279 Base-Backbone interact. energy: -0.238 local terms energy: -159.456670 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.625 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -630.121877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.121877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.330929 (E_RNA) where: Base-Base interactions energy: -472.402 where: short stacking energy: -180.809 Base-Backbone interact. energy: -0.239 local terms energy: -157.689083 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -629.931809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.931809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.057548 (E_RNA) where: Base-Base interactions energy: -470.536 where: short stacking energy: -181.349 Base-Backbone interact. energy: -0.020 local terms energy: -159.501635 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.751 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -604.407237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.992703 (E_RNA) where: Base-Base interactions energy: -453.286 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.001 local terms energy: -151.705447 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -46.684 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -605.862753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268648 (E_RNA) where: Base-Base interactions energy: -458.528 where: short stacking energy: -180.042 Base-Backbone interact. energy: -0.159 local terms energy: -147.581466 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -586.253842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.253842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558841 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -154.126619 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -551.979235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726086 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -164.525 Base-Backbone interact. energy: 0.091 local terms energy: -122.691347 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -568.829834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.829834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586060 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.018 local terms energy: -137.397354 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -43.748 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -551.931053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.931053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.909531 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.581 local terms energy: -137.827060 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -40.232 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -643.580454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.580454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.399004 (E_RNA) where: Base-Base interactions energy: -475.572 where: short stacking energy: -188.582 Base-Backbone interact. energy: -0.005 local terms energy: -168.854364 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -635.817319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.817319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.010595 (E_RNA) where: Base-Base interactions energy: -476.567 where: short stacking energy: -185.234 Base-Backbone interact. energy: -0.122 local terms energy: -159.321333 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -637.327163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.327163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.564894 (E_RNA) where: Base-Base interactions energy: -469.302 where: short stacking energy: -177.968 Base-Backbone interact. energy: -0.001 local terms energy: -168.261335 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.152 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -612.115613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.115613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.319716 (E_RNA) where: Base-Base interactions energy: -456.345 where: short stacking energy: -172.737 Base-Backbone interact. energy: -0.041 local terms energy: -155.933449 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -613.843822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.843822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979536 (E_RNA) where: Base-Base interactions energy: -460.382 where: short stacking energy: -177.499 Base-Backbone interact. energy: -0.739 local terms energy: -152.858482 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.701 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -604.694099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064346 (E_RNA) where: Base-Base interactions energy: -442.535 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.008 local terms energy: -162.521183 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.778 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -585.488131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.488131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653965 (E_RNA) where: Base-Base interactions energy: -451.913 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.003 local terms energy: -136.478415 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -555.148773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.837542 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.151 local terms energy: -133.989431 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -540.961196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.961196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.362497 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -157.238 Base-Backbone interact. energy: -1.335 local terms energy: -121.805245 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -35.206 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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -532.571498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.571498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.723475 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.328 local terms energy: -130.641763 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -641.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.848951 (E_RNA) where: Base-Base interactions energy: -479.416 where: short stacking energy: -184.527 Base-Backbone interact. energy: -0.292 local terms energy: -162.218417 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -646.686392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.686392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.239524 (E_RNA) where: Base-Base interactions energy: -476.115 where: short stacking energy: -183.439 Base-Backbone interact. energy: -0.243 local terms energy: -170.881321 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -631.594834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.594834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.774981 (E_RNA) where: Base-Base interactions energy: -470.199 where: short stacking energy: -186.730 Base-Backbone interact. energy: -0.320 local terms energy: -161.256011 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.868 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -612.909671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.909671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.234356 (E_RNA) where: Base-Base interactions energy: -468.016 where: short stacking energy: -178.770 Base-Backbone interact. energy: -0.044 local terms energy: -145.174673 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -621.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.441052 (E_RNA) where: Base-Base interactions energy: -463.319 where: short stacking energy: -178.536 Base-Backbone interact. energy: -0.042 local terms energy: -158.079743 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -606.766250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.210734 (E_RNA) where: Base-Base interactions energy: -451.716 where: short stacking energy: -178.320 Base-Backbone interact. energy: -0.003 local terms energy: -155.491854 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.527 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: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -590.360973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.558777 (E_RNA) where: Base-Base interactions energy: -454.305 where: short stacking energy: -173.994 Base-Backbone interact. energy: -0.924 local terms energy: -136.061117 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -562.704340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.778438 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.010 local terms energy: -146.502682 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -531.806703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.806703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.143180 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -158.138 Base-Backbone interact. energy: 0.978 local terms energy: -130.225822 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -530.099223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.099223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.046194 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -155.271 Base-Backbone interact. energy: 0.661 local terms energy: -124.540448 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -37.297 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -644.499736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.499736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.700269 (E_RNA) where: Base-Base interactions energy: -480.394 where: short stacking energy: -183.846 Base-Backbone interact. energy: -0.001 local terms energy: -164.426945 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -630.779603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.779603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.094347 (E_RNA) where: Base-Base interactions energy: -475.550 where: short stacking energy: -182.041 Base-Backbone interact. energy: -0.001 local terms energy: -155.543990 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -637.126104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.126104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.353807 (E_RNA) where: Base-Base interactions energy: -482.665 where: short stacking energy: -187.859 Base-Backbone interact. energy: -0.001 local terms energy: -154.687861 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -625.414097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.565228 (E_RNA) where: Base-Base interactions energy: -457.512 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.587 local terms energy: -167.466508 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.508 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -617.628042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.628042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.529605 (E_RNA) where: Base-Base interactions energy: -460.419 where: short stacking energy: -177.859 Base-Backbone interact. energy: -0.003 local terms energy: -158.108324 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -600.998009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.107646 (E_RNA) where: Base-Base interactions energy: -449.917 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.239 local terms energy: -150.951588 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -589.137704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470828 (E_RNA) where: Base-Base interactions energy: -446.610 where: short stacking energy: -174.542 Base-Backbone interact. energy: -1.045 local terms energy: -141.816390 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -46.313 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -564.088451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660185 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.043 local terms energy: -148.893082 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -40.537 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -552.489299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288417 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -154.338 Base-Backbone interact. energy: 0.469 local terms energy: -134.609405 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -40.025 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -530.316634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.316634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361152 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.545 local terms energy: -115.341928 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -37.326 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: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -639.739827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.739827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.072746 (E_RNA) where: Base-Base interactions energy: -475.245 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.001 local terms energy: -164.826720 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.624 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: 360 Temperature: 0.950000 Total energy: -639.524031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.524031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.679740 (E_RNA) where: Base-Base interactions energy: -472.573 where: short stacking energy: -184.448 Base-Backbone interact. energy: -0.042 local terms energy: -167.064771 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -626.069498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.069498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.371372 (E_RNA) where: Base-Base interactions energy: -470.312 where: short stacking energy: -183.048 Base-Backbone interact. energy: -0.006 local terms energy: -156.053533 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -629.066941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.066941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.247133 (E_RNA) where: Base-Base interactions energy: -470.135 where: short stacking energy: -183.290 Base-Backbone interact. energy: -0.002 local terms energy: -159.109388 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.497 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -626.309473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.309473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.434369 (E_RNA) where: Base-Base interactions energy: -467.313 where: short stacking energy: -184.884 Base-Backbone interact. energy: -0.977 local terms energy: -158.143433 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -49.737 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -600.143123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.143123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464529 (E_RNA) where: Base-Base interactions energy: -452.329 where: short stacking energy: -175.669 Base-Backbone interact. energy: -0.048 local terms energy: -148.086930 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -579.919613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.147693 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.171 local terms energy: -146.450653 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -45.803 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -598.543999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899750 (E_RNA) where: Base-Base interactions energy: -448.335 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.041 local terms energy: -151.611343 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -551.267442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.750538 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -157.719 Base-Backbone interact. energy: 1.101 local terms energy: -130.384722 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -547.633371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.633371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.602319 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -153.171 Base-Backbone interact. energy: 0.671 local terms energy: -136.232503 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -36.617 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -641.669808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.669808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.709067 (E_RNA) where: Base-Base interactions energy: -482.480 where: short stacking energy: -185.525 Base-Backbone interact. energy: -0.041 local terms energy: -159.187731 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -646.789646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.789646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.874864 (E_RNA) where: Base-Base interactions energy: -481.804 where: short stacking energy: -185.747 Base-Backbone interact. energy: -0.010 local terms energy: -165.061051 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -630.592234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.592234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.700740 (E_RNA) where: Base-Base interactions energy: -473.236 where: short stacking energy: -182.201 Base-Backbone interact. energy: -0.011 local terms energy: -157.452974 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.613 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -614.925535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.925535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.126048 (E_RNA) where: Base-Base interactions energy: -456.033 where: short stacking energy: -175.369 Base-Backbone interact. energy: -0.009 local terms energy: -159.084492 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -618.750299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.750299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.045060 (E_RNA) where: Base-Base interactions energy: -455.059 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.044 local terms energy: -163.942234 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -585.680261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882492 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.165 local terms energy: -145.758314 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -586.823440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.823440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060217 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.317 local terms energy: -150.816477 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -46.209 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -593.433424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693699 (E_RNA) where: Base-Base interactions energy: -450.565 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.004 local terms energy: -143.125593 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -532.433199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.222764 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.528 local terms energy: -123.576549 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -37.106 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: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -541.599035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160123 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -161.192 Base-Backbone interact. energy: 0.431 local terms energy: -122.973732 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -643.843248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.843248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.865397 (E_RNA) where: Base-Base interactions energy: -470.663 where: short stacking energy: -185.734 Base-Backbone interact. energy: -0.001 local terms energy: -173.201295 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -639.950700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.950700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.166195 (E_RNA) where: Base-Base interactions energy: -478.724 where: short stacking energy: -183.900 Base-Backbone interact. energy: -0.575 local terms energy: -160.866655 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -52.136 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -626.721283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.721283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.996690 (E_RNA) where: Base-Base interactions energy: -469.196 where: short stacking energy: -179.812 Base-Backbone interact. energy: -0.011 local terms energy: -157.790119 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.599 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -616.002447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.002447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.532746 (E_RNA) where: Base-Base interactions energy: -468.267 where: short stacking energy: -176.702 Base-Backbone interact. energy: -0.041 local terms energy: -148.224665 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -604.238271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.238271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415151 (E_RNA) where: Base-Base interactions energy: -462.563 where: short stacking energy: -176.343 Base-Backbone interact. energy: 1.037 local terms energy: -142.888929 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -46.843 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -611.511999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.511999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.578716 (E_RNA) where: Base-Base interactions energy: -466.129 where: short stacking energy: -181.847 Base-Backbone interact. energy: -0.042 local terms energy: -145.407469 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.276 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -592.885390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090637 (E_RNA) where: Base-Base interactions energy: -457.516 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.002 local terms energy: -138.222333 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -593.798236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.798236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.967734 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -169.854 Base-Backbone interact. energy: 0.916 local terms energy: -141.826831 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -543.825754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035946 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -152.672 Base-Backbone interact. energy: -2.085 local terms energy: -134.812275 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -39.058 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: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -539.056477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.056477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474887 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.346 local terms energy: -123.046722 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.023 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -646.797682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.797682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.947746 (E_RNA) where: Base-Base interactions energy: -479.804 where: short stacking energy: -186.598 Base-Backbone interact. energy: -0.277 local terms energy: -166.866414 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -51.039 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -627.900951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.900951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.164386 (E_RNA) where: Base-Base interactions energy: -472.202 where: short stacking energy: -181.986 Base-Backbone interact. energy: -0.002 local terms energy: -155.960295 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -631.608245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.608245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.886206 (E_RNA) where: Base-Base interactions energy: -460.378 where: short stacking energy: -181.514 Base-Backbone interact. energy: -0.279 local terms energy: -171.229527 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -626.393574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.393574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.793238 (E_RNA) where: Base-Base interactions energy: -464.848 where: short stacking energy: -180.975 Base-Backbone interact. energy: -0.456 local terms energy: -161.488671 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -612.028155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181303 (E_RNA) where: Base-Base interactions energy: -463.916 where: short stacking energy: -180.555 Base-Backbone interact. energy: -0.004 local terms energy: -148.261439 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -608.098654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275910 (E_RNA) where: Base-Base interactions energy: -452.849 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.025 local terms energy: -155.401867 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -607.548293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077337 (E_RNA) where: Base-Base interactions energy: -463.456 where: short stacking energy: -177.769 Base-Backbone interact. energy: -0.003 local terms energy: -144.618333 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -590.340898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590000 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.094 local terms energy: -151.130057 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -549.591657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332489 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -158.360 Base-Backbone interact. energy: -1.450 local terms energy: -128.026792 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. 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: -534.937436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710538 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -149.837 Base-Backbone interact. energy: -1.306 local terms energy: -120.648221 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -648.989550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.989550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.317158 (E_RNA) where: Base-Base interactions energy: -482.388 where: short stacking energy: -185.577 Base-Backbone interact. energy: -0.127 local terms energy: -166.940206 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.328 (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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -633.040115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.040115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.195796 (E_RNA) where: Base-Base interactions energy: -468.473 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.722504 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -629.627170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.627170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.903058 (E_RNA) where: Base-Base interactions energy: -473.802 where: short stacking energy: -181.936 Base-Backbone interact. energy: -0.001 local terms energy: -156.100110 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.362 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -622.971702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.971702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.120043 (E_RNA) where: Base-Base interactions energy: -465.540 where: short stacking energy: -176.882 Base-Backbone interact. energy: -0.001 local terms energy: -158.124501 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -609.625865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.625865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747916 (E_RNA) where: Base-Base interactions energy: -456.485 where: short stacking energy: -176.470 Base-Backbone interact. energy: -0.031 local terms energy: -153.231992 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -615.500501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.500501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.745047 (E_RNA) where: Base-Base interactions energy: -460.980 where: short stacking energy: -179.528 Base-Backbone interact. energy: -0.280 local terms energy: -154.485410 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -47.986 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -597.768757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997871 (E_RNA) where: Base-Base interactions energy: -459.838 where: short stacking energy: -178.659 Base-Backbone interact. energy: -0.001 local terms energy: -140.622839 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -593.055471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701462 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.007 local terms energy: -146.282814 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -538.830953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.830953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.023730 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -151.486 Base-Backbone interact. energy: 1.918 local terms energy: -145.976213 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -538.776239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987320 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -153.432 Base-Backbone interact. energy: 1.104 local terms energy: -127.605744 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -651.303337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.303337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.326612 (E_RNA) where: Base-Base interactions energy: -485.998 where: short stacking energy: -189.266 Base-Backbone interact. energy: -0.002 local terms energy: -166.006721 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -629.473265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.473265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.878903 (E_RNA) where: Base-Base interactions energy: -475.035 where: short stacking energy: -184.438 Base-Backbone interact. energy: -0.056 local terms energy: -154.787764 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.044 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: 365 Temperature: 1.000000 Total energy: -633.174690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.174690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.432989 (E_RNA) where: Base-Base interactions energy: -474.090 where: short stacking energy: -183.903 Base-Backbone interact. energy: -0.002 local terms energy: -159.341009 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -622.836171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.836171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.304284 (E_RNA) where: Base-Base interactions energy: -466.124 where: short stacking energy: -181.111 Base-Backbone interact. energy: -0.041 local terms energy: -157.139130 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -612.833372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.833372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.997550 (E_RNA) where: Base-Base interactions energy: -462.285 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.011 local terms energy: -150.702336 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -48.891 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -604.554693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.554693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850159 (E_RNA) where: Base-Base interactions energy: -455.390 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.001 local terms energy: -149.554071 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -593.772754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089903 (E_RNA) where: Base-Base interactions energy: -452.070 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.003 local terms energy: -142.017490 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -47.621 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: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -598.966769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.837024 (E_RNA) where: Base-Base interactions energy: -456.288 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.002 local terms energy: -143.547102 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -538.264338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716249 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -154.119 Base-Backbone interact. energy: 1.053 local terms energy: -125.540623 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -528.754576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.754576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.350073 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -147.250 Base-Backbone interact. energy: 0.604 local terms energy: -135.380502 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -641.783607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.783607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.973128 (E_RNA) where: Base-Base interactions energy: -474.447 where: short stacking energy: -184.204 Base-Backbone interact. energy: -0.001 local terms energy: -167.524681 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -49.283 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: 366 Temperature: 0.950000 Total energy: -635.989447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.989447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.144758 (E_RNA) where: Base-Base interactions energy: -468.798 where: short stacking energy: -181.636 Base-Backbone interact. energy: -0.042 local terms energy: -167.325142 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -634.634566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.634566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.813600 (E_RNA) where: Base-Base interactions energy: -466.236 where: short stacking energy: -175.472 Base-Backbone interact. energy: -0.041 local terms energy: -168.536917 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -616.006175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.006175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.382900 (E_RNA) where: Base-Base interactions energy: -465.558 where: short stacking energy: -181.648 Base-Backbone interact. energy: -0.003 local terms energy: -150.822196 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -623.156480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.156480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.663728 (E_RNA) where: Base-Base interactions energy: -472.095 where: short stacking energy: -182.082 Base-Backbone interact. energy: -0.042 local terms energy: -151.527148 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -617.454822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.454822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.709191 (E_RNA) where: Base-Base interactions energy: -456.703 where: short stacking energy: -177.615 Base-Backbone interact. energy: -0.005 local terms energy: -161.066919 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -608.988578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.431769 (E_RNA) where: Base-Base interactions energy: -457.542 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.215 local terms energy: -151.674636 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.128 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -586.849268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.849268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816422 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.007 local terms energy: -152.599398 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -534.221859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.221859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.907587 (E_RNA) where: Base-Base interactions energy: -408.058 where: short stacking energy: -151.571 Base-Backbone interact. energy: 7.510 local terms energy: -134.359187 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -540.495745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187806 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -153.383 Base-Backbone interact. energy: 0.496 local terms energy: -130.760314 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -38.855 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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -644.444459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.444459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.698307 (E_RNA) where: Base-Base interactions energy: -478.522 where: short stacking energy: -185.122 Base-Backbone interact. energy: -0.004 local terms energy: -166.172725 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -637.184322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.184322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.317205 (E_RNA) where: Base-Base interactions energy: -472.365 where: short stacking energy: -184.086 Base-Backbone interact. energy: -0.001 local terms energy: -164.951500 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -52.198 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -622.413151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.413151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.023239 (E_RNA) where: Base-Base interactions energy: -466.798 where: short stacking energy: -182.089 Base-Backbone interact. energy: -0.001 local terms energy: -156.224732 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.986 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -621.663090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.663090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.975206 (E_RNA) where: Base-Base interactions energy: -469.029 where: short stacking energy: -179.822 Base-Backbone interact. energy: -0.280 local terms energy: -152.666436 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.500 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -617.196745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.196745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.226711 (E_RNA) where: Base-Base interactions energy: -454.371 where: short stacking energy: -178.386 Base-Backbone interact. energy: -0.002 local terms energy: -163.853604 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -598.010835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569764 (E_RNA) where: Base-Base interactions energy: -455.660 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.007 local terms energy: -142.903170 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -49.040 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -609.459018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.459018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.818535 (E_RNA) where: Base-Base interactions energy: -457.435 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.009 local terms energy: -153.184031 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -589.881536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.881536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053448 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.640 local terms energy: -143.201197 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.221 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: 367 Temperature: 1.300000 Total energy: -545.321677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028092 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.744 local terms energy: -119.668520 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -551.923787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.923787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.148480 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -154.369 Base-Backbone interact. energy: 3.534 local terms energy: -131.359335 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -37.518 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -641.731051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.731051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.016998 (E_RNA) where: Base-Base interactions energy: -478.135 where: short stacking energy: -183.908 Base-Backbone interact. energy: -0.157 local terms energy: -163.725011 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -632.953968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.953968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.266240 (E_RNA) where: Base-Base interactions energy: -474.092 where: short stacking energy: -182.043 Base-Backbone interact. energy: -0.001 local terms energy: -159.173473 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -624.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.014042 (E_RNA) where: Base-Base interactions energy: -461.405 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.001 local terms energy: -163.607548 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -617.614033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.614033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.946077 (E_RNA) where: Base-Base interactions energy: -467.842 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.014 local terms energy: -151.237928 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -610.563614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.898475 (E_RNA) where: Base-Base interactions energy: -466.360 where: short stacking energy: -178.601 Base-Backbone interact. energy: -0.402 local terms energy: -144.939368 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -609.310802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.310802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.744168 (E_RNA) where: Base-Base interactions energy: -453.089 where: short stacking energy: -178.564 Base-Backbone interact. energy: -0.000 local terms energy: -156.654673 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -599.791024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962634 (E_RNA) where: Base-Base interactions energy: -457.214 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.653 local terms energy: -142.275192 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -596.203552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590640 (E_RNA) where: Base-Base interactions energy: -442.969 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.322 local terms energy: -153.299685 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -541.938123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.938123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.315447 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -153.491 Base-Backbone interact. energy: 0.225 local terms energy: -127.217833 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -524.402160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.402160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.340198 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -151.238 Base-Backbone interact. energy: 2.219 local terms energy: -131.694111 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -640.825205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.825205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.960758 (E_RNA) where: Base-Base interactions energy: -479.221 where: short stacking energy: -186.937 Base-Backbone interact. energy: -0.002 local terms energy: -161.737593 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -630.247466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.247466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.376479 (E_RNA) where: Base-Base interactions energy: -468.516 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.000 local terms energy: -161.860537 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -635.146498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.146498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.352326 (E_RNA) where: Base-Base interactions energy: -463.821 where: short stacking energy: -179.847 Base-Backbone interact. energy: -0.003 local terms energy: -172.360429 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -619.986245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.986245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.088612 (E_RNA) where: Base-Base interactions energy: -463.975 where: short stacking energy: -177.327 Base-Backbone interact. energy: -0.156 local terms energy: -156.068045 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -607.653184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.853825 (E_RNA) where: Base-Base interactions energy: -464.611 where: short stacking energy: -180.809 Base-Backbone interact. energy: -0.004 local terms energy: -143.239041 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -600.880710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058130 (E_RNA) where: Base-Base interactions energy: -453.802 where: short stacking energy: -177.830 Base-Backbone interact. energy: -0.003 local terms energy: -147.596412 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -587.311938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579296 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.128 local terms energy: -149.001689 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -602.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452319 (E_RNA) where: Base-Base interactions energy: -460.702 where: short stacking energy: -181.590 Base-Backbone interact. energy: -0.019 local terms energy: -141.731974 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -544.746996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.102418 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -153.646 Base-Backbone interact. energy: 4.053 local terms energy: -130.939554 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -529.778640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894321 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -144.831 Base-Backbone interact. energy: -1.214 local terms energy: -132.032467 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -637.372070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.372070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.529318 (E_RNA) where: Base-Base interactions energy: -469.574 where: short stacking energy: -182.547 Base-Backbone interact. energy: -0.470 local terms energy: -167.485470 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -627.560088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.560088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.716101 (E_RNA) where: Base-Base interactions energy: -473.038 where: short stacking energy: -182.362 Base-Backbone interact. energy: -0.001 local terms energy: -154.677086 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -634.182666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.182666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.649064 (E_RNA) where: Base-Base interactions energy: -473.996 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.000 local terms energy: -160.653032 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -619.710849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.710849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.835983 (E_RNA) where: Base-Base interactions energy: -471.095 where: short stacking energy: -183.804 Base-Backbone interact. energy: -0.001 local terms energy: -148.740133 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -607.241988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670873 (E_RNA) where: Base-Base interactions energy: -455.927 where: short stacking energy: -179.984 Base-Backbone interact. energy: 0.144 local terms energy: -151.887882 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -608.328351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.328351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684381 (E_RNA) where: Base-Base interactions energy: -451.036 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.002 local terms energy: -157.646990 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -600.319731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407629 (E_RNA) where: Base-Base interactions energy: -464.108 where: short stacking energy: -179.431 Base-Backbone interact. energy: -0.001 local terms energy: -137.664789 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -594.285439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568437 (E_RNA) where: Base-Base interactions energy: -454.634 where: short stacking energy: -178.893 Base-Backbone interact. energy: -0.001 local terms energy: -139.933698 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -538.342611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.888484 (E_RNA) where: Base-Base interactions energy: -406.795 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.039 local terms energy: -132.053927 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -529.019853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.019853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.033698 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -155.143 Base-Backbone interact. energy: 0.987 local terms energy: -120.199575 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -37.152 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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -643.539081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.539081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.698474 (E_RNA) where: Base-Base interactions energy: -486.666 where: short stacking energy: -186.499 Base-Backbone interact. energy: -0.273 local terms energy: -156.759375 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -639.077110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.077110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.347019 (E_RNA) where: Base-Base interactions energy: -475.453 where: short stacking energy: -185.144 Base-Backbone interact. energy: -0.002 local terms energy: -163.892144 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -623.938936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.938936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.233599 (E_RNA) where: Base-Base interactions energy: -469.994 where: short stacking energy: -180.520 Base-Backbone interact. energy: -0.000 local terms energy: -154.239350 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -624.296366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.296366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.726877 (E_RNA) where: Base-Base interactions energy: -472.368 where: short stacking energy: -181.675 Base-Backbone interact. energy: -0.001 local terms energy: -152.357607 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -622.450621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.450621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.651354 (E_RNA) where: Base-Base interactions energy: -459.070 where: short stacking energy: -180.764 Base-Backbone interact. energy: -0.001 local terms energy: -163.580275 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -51.566 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -607.922964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.922964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245905 (E_RNA) where: Base-Base interactions energy: -459.807 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.001 local terms energy: -149.736200 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -595.473788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934421 (E_RNA) where: Base-Base interactions energy: -450.890 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.001 local terms energy: -146.243475 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -610.153895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.673307 (E_RNA) where: Base-Base interactions energy: -455.250 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.001 local terms energy: -155.422457 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -529.515636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.515636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.209719 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -152.246 Base-Backbone interact. energy: -1.572 local terms energy: -111.503870 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -523.622154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.622154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.614322 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.585 local terms energy: -124.945343 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -640.464922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.464922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.664430 (E_RNA) where: Base-Base interactions energy: -470.439 where: short stacking energy: -180.981 Base-Backbone interact. energy: -0.002 local terms energy: -170.222936 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -631.111246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.111246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.455507 (E_RNA) where: Base-Base interactions energy: -470.961 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.592 local terms energy: -159.903082 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -623.654978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.654978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.896101 (E_RNA) where: Base-Base interactions energy: -477.719 where: short stacking energy: -186.475 Base-Backbone interact. energy: -0.157 local terms energy: -146.019289 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -626.592093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.592093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.877929 (E_RNA) where: Base-Base interactions energy: -471.487 where: short stacking energy: -184.363 Base-Backbone interact. energy: -0.238 local terms energy: -155.152389 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -616.858411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.858411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.099337 (E_RNA) where: Base-Base interactions energy: -465.127 where: short stacking energy: -179.049 Base-Backbone interact. energy: 0.926 local terms energy: -152.898479 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.093 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: 372 Temperature: 1.150000 Total energy: -609.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032192 (E_RNA) where: Base-Base interactions energy: -456.963 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.005 local terms energy: -153.064199 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.130 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -609.761263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.761263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.122940 (E_RNA) where: Base-Base interactions energy: -461.676 where: short stacking energy: -177.516 Base-Backbone interact. energy: -0.290 local terms energy: -149.664200 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -580.755504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.110848 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.045 local terms energy: -137.340060 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -532.356942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.356942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.621432 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -154.280 Base-Backbone interact. energy: -1.138 local terms energy: -133.829674 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -522.022234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293176 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -151.101 Base-Backbone interact. energy: 0.811 local terms energy: -115.423400 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -638.521567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.521567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.839802 (E_RNA) where: Base-Base interactions energy: -478.772 where: short stacking energy: -186.890 Base-Backbone interact. energy: -0.281 local terms energy: -159.785989 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -631.090869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.090869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.229591 (E_RNA) where: Base-Base interactions energy: -466.721 where: short stacking energy: -175.872 Base-Backbone interact. energy: -0.014 local terms energy: -164.495184 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -629.246506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.246506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.503179 (E_RNA) where: Base-Base interactions energy: -465.694 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.007 local terms energy: -163.801912 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -48.051 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: 373 Temperature: 1.050000 Total energy: -615.891869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.891869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.037623 (E_RNA) where: Base-Base interactions energy: -456.234 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.802470 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.134 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -624.855835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.855835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.877793 (E_RNA) where: Base-Base interactions energy: -472.110 where: short stacking energy: -183.994 Base-Backbone interact. energy: -0.001 local terms energy: -152.766022 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -51.442 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -605.614422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.614422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820073 (E_RNA) where: Base-Base interactions energy: -463.275 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.004 local terms energy: -142.540817 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -596.715347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068683 (E_RNA) where: Base-Base interactions energy: -446.757 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.289 local terms energy: -150.022205 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -588.119996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.119996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712950 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -174.794 Base-Backbone interact. energy: -0.003 local terms energy: -140.904109 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -48.525 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -525.803499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.803499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.047457 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -145.036 Base-Backbone interact. energy: 1.922 local terms energy: -136.315513 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 5.244 (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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -543.726315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.726315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.638027 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -148.746 Base-Backbone interact. energy: -1.254 local terms energy: -130.100231 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.439 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -639.796676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.796676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.918751 (E_RNA) where: Base-Base interactions energy: -472.488 where: short stacking energy: -177.183 Base-Backbone interact. energy: -0.000 local terms energy: -167.430609 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -637.851263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.851263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.883442 (E_RNA) where: Base-Base interactions energy: -476.554 where: short stacking energy: -184.613 Base-Backbone interact. energy: -0.197 local terms energy: -161.131995 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -633.681249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.681249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.851907 (E_RNA) where: Base-Base interactions energy: -470.308 where: short stacking energy: -178.060 Base-Backbone interact. energy: -0.211 local terms energy: -163.683799 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -632.587354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.587354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.894533 (E_RNA) where: Base-Base interactions energy: -477.818 where: short stacking energy: -185.178 Base-Backbone interact. energy: -0.001 local terms energy: -155.076273 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -47.889 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -601.220827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.220827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560319 (E_RNA) where: Base-Base interactions energy: -450.321 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.003 local terms energy: -151.456087 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -608.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351466 (E_RNA) where: Base-Base interactions energy: -460.467 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.012 local terms energy: -148.135993 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -608.886174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.886174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.050968 (E_RNA) where: Base-Base interactions energy: -459.193 where: short stacking energy: -177.823 Base-Backbone interact. energy: -0.000 local terms energy: -149.857199 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.077 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -589.164060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.164060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316198 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.282 local terms energy: -138.408449 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -48.741 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -532.459435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.549727 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.725 local terms energy: -144.152273 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -40.597 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: 374 Temperature: 1.350000 Total energy: -529.565750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.185206 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -149.205 Base-Backbone interact. energy: 1.143 local terms energy: -125.582247 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -34.906 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -634.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.024658 (E_RNA) where: Base-Base interactions energy: -467.583 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.159 local terms energy: -167.282799 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.414 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: 375 Temperature: 0.950000 Total energy: -635.830045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.830045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.953320 (E_RNA) where: Base-Base interactions energy: -473.252 where: short stacking energy: -187.416 Base-Backbone interact. energy: -0.124 local terms energy: -162.577837 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.799 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: 375 Temperature: 1.000000 Total energy: -629.909213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.909213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.011041 (E_RNA) where: Base-Base interactions energy: -472.347 where: short stacking energy: -184.424 Base-Backbone interact. energy: -0.002 local terms energy: -157.662271 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -49.615 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -626.431209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.431209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.649710 (E_RNA) where: Base-Base interactions energy: -467.905 where: short stacking energy: -183.729 Base-Backbone interact. energy: -0.001 local terms energy: -159.002455 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -613.567024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.567024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.743317 (E_RNA) where: Base-Base interactions energy: -460.086 where: short stacking energy: -178.417 Base-Backbone interact. energy: -0.045 local terms energy: -153.705324 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -602.794563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861301 (E_RNA) where: Base-Base interactions energy: -468.845 where: short stacking energy: -181.203 Base-Backbone interact. energy: -0.213 local terms energy: -133.803650 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -47.350 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -616.623907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.623907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.740991 (E_RNA) where: Base-Base interactions energy: -462.176 where: short stacking energy: -176.867 Base-Backbone interact. energy: -0.002 local terms energy: -154.562413 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.673 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -595.659595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.659595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818574 (E_RNA) where: Base-Base interactions energy: -450.523 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.123 local terms energy: -147.708979 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -540.609016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472528 (E_RNA) where: Base-Base interactions energy: -403.644 where: short stacking energy: -156.299 Base-Backbone interact. energy: -1.199 local terms energy: -138.629715 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -526.664055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.664055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.691882 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -152.910 Base-Backbone interact. energy: -1.026 local terms energy: -121.431740 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -659.220198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.220198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.410577 (E_RNA) where: Base-Base interactions energy: -487.562 where: short stacking energy: -188.419 Base-Backbone interact. energy: -0.000 local terms energy: -171.970839 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -629.451832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.451832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.874359 (E_RNA) where: Base-Base interactions energy: -470.279 where: short stacking energy: -179.852 Base-Backbone interact. energy: -0.001 local terms energy: -159.594203 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -629.284440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.284440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.726300 (E_RNA) where: Base-Base interactions energy: -467.121 where: short stacking energy: -182.087 Base-Backbone interact. energy: -0.002 local terms energy: -162.602954 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.109 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -615.502672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.502672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.612709 (E_RNA) where: Base-Base interactions energy: -459.185 where: short stacking energy: -177.188 Base-Backbone interact. energy: -0.134 local terms energy: -156.294432 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.181 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: 376 Temperature: 1.100000 Total energy: -616.056596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.056596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.399023 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.243 local terms energy: -158.769411 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -602.965985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.723939 (E_RNA) where: Base-Base interactions energy: -455.501 where: short stacking energy: -178.023 Base-Backbone interact. energy: 0.856 local terms energy: -149.078347 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -608.630831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.630831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.758894 (E_RNA) where: Base-Base interactions energy: -460.019 where: short stacking energy: -179.317 Base-Backbone interact. energy: -0.000 local terms energy: -148.739382 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -595.303901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.303901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812855 (E_RNA) where: Base-Base interactions energy: -449.887 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.001 local terms energy: -145.955302 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -554.160864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053681 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -153.605 Base-Backbone interact. energy: 1.222 local terms energy: -136.137386 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -524.938180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.938180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.634158 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -149.296 Base-Backbone interact. energy: 0.088 local terms energy: -119.692731 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -649.600336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.730832 (E_RNA) where: Base-Base interactions energy: -478.408 where: short stacking energy: -185.185 Base-Backbone interact. energy: -0.000 local terms energy: -171.767065 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -634.384196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.384196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.486243 (E_RNA) where: Base-Base interactions energy: -481.486 where: short stacking energy: -185.266 Base-Backbone interact. energy: -0.123 local terms energy: -152.877402 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -629.280152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.280152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.679575 (E_RNA) where: Base-Base interactions energy: -465.604 where: short stacking energy: -177.442 Base-Backbone interact. energy: -0.279 local terms energy: -163.796382 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.829 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -624.879177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.879177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.927095 (E_RNA) where: Base-Base interactions energy: -467.308 where: short stacking energy: -180.210 Base-Backbone interact. energy: -0.240 local terms energy: -157.436217 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -607.266150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655929 (E_RNA) where: Base-Base interactions energy: -454.345 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.065 local terms energy: -153.245786 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -611.151753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.151753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.434561 (E_RNA) where: Base-Base interactions energy: -453.617 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.043 local terms energy: -157.863308 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -612.005201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.005201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.160577 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.003 local terms energy: -158.594137 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -48.231 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -611.161809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537567 (E_RNA) where: Base-Base interactions energy: -450.294 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.000 local terms energy: -161.243119 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.515 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -527.740837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524268 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -152.441 Base-Backbone interact. energy: 2.541 local terms energy: -131.879276 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -506.927624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.927624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.495515 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -138.745 Base-Backbone interact. energy: 0.334 local terms energy: -128.318981 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -37.328 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -640.257578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.257578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.359702 (E_RNA) where: Base-Base interactions energy: -473.507 where: short stacking energy: -182.925 Base-Backbone interact. energy: -0.001 local terms energy: -166.998111 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.102 (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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -641.204861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.204861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.522445 (E_RNA) where: Base-Base interactions energy: -473.079 where: short stacking energy: -189.345 Base-Backbone interact. energy: -0.001 local terms energy: -168.479907 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -632.937135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.937135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.156972 (E_RNA) where: Base-Base interactions energy: -475.765 where: short stacking energy: -179.674 Base-Backbone interact. energy: -0.239 local terms energy: -157.153220 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -625.589440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.589440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.966195 (E_RNA) where: Base-Base interactions energy: -463.359 where: short stacking energy: -178.809 Base-Backbone interact. energy: -0.003 local terms energy: -162.604125 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -602.176041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.176041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515755 (E_RNA) where: Base-Base interactions energy: -457.627 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.077 local terms energy: -144.812186 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.510 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -609.666984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.666984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962741 (E_RNA) where: Base-Base interactions energy: -456.063 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.042 local terms energy: -153.857564 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -50.336 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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -607.273478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.273478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358277 (E_RNA) where: Base-Base interactions energy: -454.731 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.000 local terms energy: -152.626725 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.366 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: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -590.087324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338244 (E_RNA) where: Base-Base interactions energy: -447.600 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.126 local terms energy: -142.611997 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -46.503 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -542.382376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.826199 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -160.719 Base-Backbone interact. energy: 0.422 local terms energy: -125.733267 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -538.050755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.050755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.609109 (E_RNA) where: Base-Base interactions energy: -407.338 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.521 local terms energy: -133.750183 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 3.558 (S_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: 379 Temperature: 0.900000 Total energy: -643.670625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.670625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.896535 (E_RNA) where: Base-Base interactions energy: -472.471 where: short stacking energy: -179.489 Base-Backbone interact. energy: -0.243 local terms energy: -171.183097 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -640.667334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.667334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.824392 (E_RNA) where: Base-Base interactions energy: -481.712 where: short stacking energy: -184.302 Base-Backbone interact. energy: -0.000 local terms energy: -159.111674 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -629.727046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.727046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.902972 (E_RNA) where: Base-Base interactions energy: -471.122 where: short stacking energy: -181.043 Base-Backbone interact. energy: -0.002 local terms energy: -158.911135 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -612.047669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.047669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.460750 (E_RNA) where: Base-Base interactions energy: -456.084 where: short stacking energy: -179.061 Base-Backbone interact. energy: -0.221 local terms energy: -156.156253 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -621.436192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.436192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.848053 (E_RNA) where: Base-Base interactions energy: -459.465 where: short stacking energy: -178.280 Base-Backbone interact. energy: -0.001 local terms energy: -163.420017 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -614.446628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.446628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.947619 (E_RNA) where: Base-Base interactions energy: -467.960 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.001 local terms energy: -149.554957 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -596.809703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.809703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591188 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.239 local terms energy: -155.956418 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -559.140421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346826 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -154.719 Base-Backbone interact. energy: 2.427 local terms energy: -135.483337 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -596.098073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.098073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424572 (E_RNA) where: Base-Base interactions energy: -451.283 where: short stacking energy: -176.443 Base-Backbone interact. energy: -0.331 local terms energy: -144.810873 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -529.874832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.874832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.991326 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -151.865 Base-Backbone interact. energy: 0.757 local terms energy: -127.647535 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.035 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -648.179787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.179787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.271905 (E_RNA) where: Base-Base interactions energy: -484.363 where: short stacking energy: -188.882 Base-Backbone interact. energy: -0.002 local terms energy: -163.907049 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.889 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: 380 Temperature: 0.950000 Total energy: -638.364093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.364093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.460000 (E_RNA) where: Base-Base interactions energy: -466.762 where: short stacking energy: -179.915 Base-Backbone interact. energy: -0.004 local terms energy: -171.693861 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -52.764 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -629.797245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.797245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.027338 (E_RNA) where: Base-Base interactions energy: -464.176 where: short stacking energy: -179.405 Base-Backbone interact. energy: -0.001 local terms energy: -166.077768 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -620.423463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.423463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916360 (E_RNA) where: Base-Base interactions energy: -470.951 where: short stacking energy: -182.892 Base-Backbone interact. energy: -0.002 local terms energy: -149.963453 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -622.711604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.711604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.006015 (E_RNA) where: Base-Base interactions energy: -465.263 where: short stacking energy: -185.834 Base-Backbone interact. energy: -0.239 local terms energy: -157.553123 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.294 (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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -612.111231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520306 (E_RNA) where: Base-Base interactions energy: -464.713 where: short stacking energy: -177.424 Base-Backbone interact. energy: -0.001 local terms energy: -147.814064 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -547.831026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.475132 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.198 local terms energy: -133.159862 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -37.378 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: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -585.830422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416853 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.242 local terms energy: -145.060026 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -594.065952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.065952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496488 (E_RNA) where: Base-Base interactions energy: -449.665 where: short stacking energy: -176.035 Base-Backbone interact. energy: -0.004 local terms energy: -144.827564 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.197 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: 380 Temperature: 1.350000 Total energy: -532.834484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.834484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.259666 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -147.635 Base-Backbone interact. energy: 1.333 local terms energy: -134.494201 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 5.425 (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: 381 Temperature: 0.900000 Total energy: -640.265516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.265516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.526136 (E_RNA) where: Base-Base interactions energy: -480.466 where: short stacking energy: -185.571 Base-Backbone interact. energy: -0.004 local terms energy: -163.636826 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -644.570748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.570748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.609621 (E_RNA) where: Base-Base interactions energy: -475.627 where: short stacking energy: -186.368 Base-Backbone interact. energy: -0.240 local terms energy: -168.742854 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.308 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -629.824822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.824822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.927567 (E_RNA) where: Base-Base interactions energy: -465.504 where: short stacking energy: -177.420 Base-Backbone interact. energy: -0.002 local terms energy: -164.421501 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -619.705036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.705036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.018612 (E_RNA) where: Base-Base interactions energy: -463.350 where: short stacking energy: -179.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.964392 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -621.514869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.514869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.005015 (E_RNA) where: Base-Base interactions energy: -472.075 where: short stacking energy: -185.395 Base-Backbone interact. energy: -0.004 local terms energy: -149.926369 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -51.017 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: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -623.658215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.658215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.931475 (E_RNA) where: Base-Base interactions energy: -464.101 where: short stacking energy: -175.904 Base-Backbone interact. energy: -0.041 local terms energy: -160.120738 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -555.260740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441354 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -153.877 Base-Backbone interact. energy: 0.117 local terms energy: -136.489039 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -35.333 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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -586.313912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.313912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.381690 (E_RNA) where: Base-Base interactions energy: -450.984 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.159 local terms energy: -135.238876 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -50.465 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -591.520429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649697 (E_RNA) where: Base-Base interactions energy: -453.414 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.003 local terms energy: -138.232868 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -50.054 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -520.332095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.332095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709728 (E_RNA) where: Base-Base interactions energy: -387.448 where: short stacking energy: -138.180 Base-Backbone interact. energy: 0.594 local terms energy: -135.855600 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -642.335305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.335305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.618984 (E_RNA) where: Base-Base interactions energy: -476.644 where: short stacking energy: -182.014 Base-Backbone interact. energy: -0.003 local terms energy: -165.971962 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -640.560176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.560176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.677297 (E_RNA) where: Base-Base interactions energy: -478.483 where: short stacking energy: -186.666 Base-Backbone interact. energy: -0.002 local terms energy: -162.828035 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -629.646531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.646531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.904660 (E_RNA) where: Base-Base interactions energy: -467.978 where: short stacking energy: -180.964 Base-Backbone interact. energy: -0.001 local terms energy: -163.734969 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -627.482902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.482902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.579135 (E_RNA) where: Base-Base interactions energy: -467.976 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.003 local terms energy: -159.600393 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -617.437223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.437223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.731894 (E_RNA) where: Base-Base interactions energy: -469.289 where: short stacking energy: -185.879 Base-Backbone interact. energy: -0.006 local terms energy: -148.437496 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -608.895262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.895262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.169613 (E_RNA) where: Base-Base interactions energy: -456.172 where: short stacking energy: -173.939 Base-Backbone interact. energy: -0.001 local terms energy: -152.996368 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -595.125773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573580 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.164 local terms energy: -149.436175 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -48.441 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: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -564.159545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.771095 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.379 local terms energy: -142.149702 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -587.475966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.905843 (E_RNA) where: Base-Base interactions energy: -455.055 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.043 local terms energy: -132.807443 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -522.385546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.385546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.056995 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.387 local terms energy: -135.169802 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -648.000949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.000949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.144889 (E_RNA) where: Base-Base interactions energy: -481.242 where: short stacking energy: -186.169 Base-Backbone interact. energy: -0.000 local terms energy: -168.155394 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -641.251756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.251756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.349577 (E_RNA) where: Base-Base interactions energy: -471.674 where: short stacking energy: -186.041 Base-Backbone interact. energy: -0.003 local terms energy: -169.672914 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -636.693178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.693178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.812697 (E_RNA) where: Base-Base interactions energy: -473.895 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.001 local terms energy: -162.916838 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -620.129193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.129193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.220354 (E_RNA) where: Base-Base interactions energy: -469.789 where: short stacking energy: -180.508 Base-Backbone interact. energy: -0.005 local terms energy: -150.426351 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.197 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: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -626.363802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.363802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.739827 (E_RNA) where: Base-Base interactions energy: -463.948 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.286 local terms energy: -162.505897 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -608.957763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.957763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.247864 (E_RNA) where: Base-Base interactions energy: -454.782 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.001 local terms energy: -154.464913 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -47.262 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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -604.773171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.773171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857400 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.010 local terms energy: -158.990112 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -47.903 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -593.109055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441588 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.021 local terms energy: -147.453817 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.396 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: 383 Temperature: 1.300000 Total energy: -558.882503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767433 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.972 local terms energy: -138.660793 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -522.964743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.964743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.678456 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -143.676 Base-Backbone interact. energy: 5.058 local terms energy: -133.470063 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -645.011594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.011594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.197524 (E_RNA) where: Base-Base interactions energy: -477.348 where: short stacking energy: -181.336 Base-Backbone interact. energy: -0.281 local terms energy: -167.567900 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -638.554437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.554437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.716112 (E_RNA) where: Base-Base interactions energy: -463.926 where: short stacking energy: -179.639 Base-Backbone interact. energy: -0.001 local terms energy: -175.852882 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -632.717865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.717865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.923940 (E_RNA) where: Base-Base interactions energy: -467.511 where: short stacking energy: -184.075 Base-Backbone interact. energy: -0.002 local terms energy: -165.411197 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.274 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -605.613870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.613870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780718 (E_RNA) where: Base-Base interactions energy: -449.426 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.043 local terms energy: -156.311509 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -632.872136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.872136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.109302 (E_RNA) where: Base-Base interactions energy: -469.197 where: short stacking energy: -177.608 Base-Backbone interact. energy: -0.004 local terms energy: -163.908028 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.768 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -609.554540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.554540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.601482 (E_RNA) where: Base-Base interactions energy: -466.758 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.001 local terms energy: -142.842419 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -47.536 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -614.335882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.335882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472720 (E_RNA) where: Base-Base interactions energy: -460.804 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.007 local terms energy: -153.661749 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -611.048509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.048509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.264162 (E_RNA) where: Base-Base interactions energy: -464.412 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.239 local terms energy: -146.612966 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -541.372575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057104 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -163.340 Base-Backbone interact. energy: 3.814 local terms energy: -133.016233 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -511.756075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.756075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955071 (E_RNA) where: Base-Base interactions energy: -399.016 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.536 local terms energy: -116.402603 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 4.199 (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: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -645.505127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.505127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.617932 (E_RNA) where: Base-Base interactions energy: -480.081 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.009 local terms energy: -165.526994 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -52.043 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -637.742245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.742245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.838064 (E_RNA) where: Base-Base interactions energy: -476.223 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.002 local terms energy: -161.613612 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.605 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -626.204631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.204631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.326168 (E_RNA) where: Base-Base interactions energy: -467.898 where: short stacking energy: -182.641 Base-Backbone interact. energy: -0.003 local terms energy: -158.424510 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.300 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -621.136506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.136506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.203902 (E_RNA) where: Base-Base interactions energy: -457.476 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.001 local terms energy: -163.727589 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.746 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -612.787914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.787914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.913905 (E_RNA) where: Base-Base interactions energy: -460.201 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.214 local terms energy: -152.499209 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.480 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -611.528747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.528747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795115 (E_RNA) where: Base-Base interactions energy: -460.489 where: short stacking energy: -173.825 Base-Backbone interact. energy: 0.188 local terms energy: -151.493767 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -609.574694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.574694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.008016 (E_RNA) where: Base-Base interactions energy: -451.543 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.047 local terms energy: -158.418183 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -592.802997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160570 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.013 local terms energy: -149.320617 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -549.616567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.408201 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -146.489 Base-Backbone interact. energy: 6.838 local terms energy: -151.774789 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -540.984269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.653356 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -154.401 Base-Backbone interact. energy: 1.235 local terms energy: -124.701818 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -645.522746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.522746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.584582 (E_RNA) where: Base-Base interactions energy: -478.381 where: short stacking energy: -186.795 Base-Backbone interact. energy: -0.047 local terms energy: -167.156464 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -640.799647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.799647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.134728 (E_RNA) where: Base-Base interactions energy: -470.235 where: short stacking energy: -182.174 Base-Backbone interact. energy: -0.001 local terms energy: -171.316542 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -624.069838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.069838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.366233 (E_RNA) where: Base-Base interactions energy: -466.394 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.016 local terms energy: -157.957019 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.477 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -612.738922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.738922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.110833 (E_RNA) where: Base-Base interactions energy: -461.242 where: short stacking energy: -176.855 Base-Backbone interact. energy: -0.575 local terms energy: -151.293319 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -612.813592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.813592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.122108 (E_RNA) where: Base-Base interactions energy: -464.875 where: short stacking energy: -181.604 Base-Backbone interact. energy: -0.058 local terms energy: -148.189101 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -597.577352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832674 (E_RNA) where: Base-Base interactions energy: -448.503 where: short stacking energy: -168.647 Base-Backbone interact. energy: 0.419 local terms energy: -149.748513 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -49.604 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -604.014049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498342 (E_RNA) where: Base-Base interactions energy: -454.696 where: short stacking energy: -183.697 Base-Backbone interact. energy: -0.310 local terms energy: -149.492882 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -591.773862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856014 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.000 local terms energy: -146.109701 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -546.737094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.737094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291993 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -156.129 Base-Backbone interact. energy: 1.682 local terms energy: -133.881340 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -543.807126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.685362 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -155.758 Base-Backbone interact. energy: 2.303 local terms energy: -136.394202 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -639.495681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.495681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.567686 (E_RNA) where: Base-Base interactions energy: -471.700 where: short stacking energy: -180.237 Base-Backbone interact. energy: -0.001 local terms energy: -167.866185 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.391 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: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -650.075935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.075935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.280180 (E_RNA) where: Base-Base interactions energy: -474.774 where: short stacking energy: -179.726 Base-Backbone interact. energy: -0.041 local terms energy: -175.520826 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -627.082883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.082883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.341096 (E_RNA) where: Base-Base interactions energy: -468.508 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.637 local terms energy: -158.196107 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -625.479430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.479430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.497278 (E_RNA) where: Base-Base interactions energy: -464.370 where: short stacking energy: -176.794 Base-Backbone interact. energy: -0.041 local terms energy: -161.086156 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.756 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -614.284047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.284047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.451085 (E_RNA) where: Base-Base interactions energy: -461.022 where: short stacking energy: -176.539 Base-Backbone interact. energy: -0.411 local terms energy: -153.018020 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.699 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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -599.281674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.281674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734889 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.004 local terms energy: -153.001060 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -49.945 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: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -591.907377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018529 (E_RNA) where: Base-Base interactions energy: -456.560 where: short stacking energy: -178.902 Base-Backbone interact. energy: -0.252 local terms energy: -135.206845 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -47.855 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: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -586.010886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304934 (E_RNA) where: Base-Base interactions energy: -450.102 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.358 local terms energy: -135.844345 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -539.395745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.395745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.739888 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.658 local terms energy: -125.955488 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -35.844 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: 387 Temperature: 1.350000 Total energy: -523.505390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.274665 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -144.609 Base-Backbone interact. energy: 0.098 local terms energy: -131.890925 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -36.559 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -655.225553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.225553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.695935 (E_RNA) where: Base-Base interactions energy: -478.462 where: short stacking energy: -182.796 Base-Backbone interact. energy: -0.122 local terms energy: -177.112295 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -644.438412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.438412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.513465 (E_RNA) where: Base-Base interactions energy: -486.753 where: short stacking energy: -187.084 Base-Backbone interact. energy: -0.001 local terms energy: -158.014025 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -630.964967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.964967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.437975 (E_RNA) where: Base-Base interactions energy: -465.947 where: short stacking energy: -182.449 Base-Backbone interact. energy: -0.289 local terms energy: -165.201539 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -619.995861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.995861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.205639 (E_RNA) where: Base-Base interactions energy: -464.651 where: short stacking energy: -179.707 Base-Backbone interact. energy: -0.243 local terms energy: -155.311290 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -614.013559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.013559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.396259 (E_RNA) where: Base-Base interactions energy: -454.626 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.174 local terms energy: -159.596947 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -615.466181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.466181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.615763 (E_RNA) where: Base-Base interactions energy: -464.932 where: short stacking energy: -178.488 Base-Backbone interact. energy: -0.001 local terms energy: -150.683117 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.340 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -597.274232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765600 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.007 local terms energy: -143.287900 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -604.667861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007288 (E_RNA) where: Base-Base interactions energy: -448.648 where: short stacking energy: -179.177 Base-Backbone interact. energy: -0.047 local terms energy: -156.312340 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.482 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -531.036063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.036063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.254563 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -146.848 Base-Backbone interact. energy: -0.271 local terms energy: -127.106011 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -536.938237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.802958 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -147.142 Base-Backbone interact. energy: -1.258 local terms energy: -136.258684 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -647.564312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.564312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.705512 (E_RNA) where: Base-Base interactions energy: -476.227 where: short stacking energy: -185.595 Base-Backbone interact. energy: -0.009 local terms energy: -171.469013 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -642.062207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.062207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.423914 (E_RNA) where: Base-Base interactions energy: -475.271 where: short stacking energy: -186.155 Base-Backbone interact. energy: -0.123 local terms energy: -167.030541 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -625.723845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.723845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.871162 (E_RNA) where: Base-Base interactions energy: -468.676 where: short stacking energy: -182.366 Base-Backbone interact. energy: -0.007 local terms energy: -157.913597 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -619.330114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.330114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.616949 (E_RNA) where: Base-Base interactions energy: -453.021 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -166.595237 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -50.411 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -622.499445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.499445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.068280 (E_RNA) where: Base-Base interactions energy: -460.522 where: short stacking energy: -178.746 Base-Backbone interact. energy: -0.001 local terms energy: -163.008559 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.569 (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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -614.268149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.268149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.502983 (E_RNA) where: Base-Base interactions energy: -460.518 where: short stacking energy: -180.535 Base-Backbone interact. energy: -0.127 local terms energy: -153.857632 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -602.717962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989401 (E_RNA) where: Base-Base interactions energy: -451.765 where: short stacking energy: -178.200 Base-Backbone interact. energy: -0.008 local terms energy: -151.216037 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -602.546318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902443 (E_RNA) where: Base-Base interactions energy: -454.052 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.018 local terms energy: -148.832667 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -531.807535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.807535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.770183 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -155.385 Base-Backbone interact. energy: 0.755 local terms energy: -131.203742 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -37.389 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -522.870482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.870482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.332735 (E_RNA) where: Base-Base interactions energy: -385.860 where: short stacking energy: -142.657 Base-Backbone interact. energy: 0.279 local terms energy: -143.752441 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -641.524045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.524045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.722612 (E_RNA) where: Base-Base interactions energy: -469.520 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.001 local terms energy: -172.201960 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.887 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -642.137863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.137863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.271864 (E_RNA) where: Base-Base interactions energy: -478.346 where: short stacking energy: -180.391 Base-Backbone interact. energy: -0.291 local terms energy: -164.352238 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -630.381168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.381168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.569792 (E_RNA) where: Base-Base interactions energy: -468.483 where: short stacking energy: -177.512 Base-Backbone interact. energy: -0.001 local terms energy: -162.086053 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -627.231251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.231251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.335384 (E_RNA) where: Base-Base interactions energy: -473.808 where: short stacking energy: -181.653 Base-Backbone interact. energy: -0.042 local terms energy: -154.063930 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -619.175072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.175072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394699 (E_RNA) where: Base-Base interactions energy: -458.050 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.001 local terms energy: -161.344149 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -609.965225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.965225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.236822 (E_RNA) where: Base-Base interactions energy: -457.981 where: short stacking energy: -176.830 Base-Backbone interact. energy: -0.010 local terms energy: -152.424942 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -595.243639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.243639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527880 (E_RNA) where: Base-Base interactions energy: -456.499 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.123 local terms energy: -138.905793 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.826 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: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -595.918670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.041977 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.001 local terms energy: -151.535136 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.736 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -515.928640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.928640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342933 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.337 local terms energy: -115.155495 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -514.097751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.097751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.080865 (E_RNA) where: Base-Base interactions energy: -377.495 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.329 local terms energy: -143.256782 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -643.419324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.419324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.541489 (E_RNA) where: Base-Base interactions energy: -476.887 where: short stacking energy: -181.303 Base-Backbone interact. energy: -0.575 local terms energy: -166.080270 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -640.308932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.308932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.537045 (E_RNA) where: Base-Base interactions energy: -476.215 where: short stacking energy: -182.477 Base-Backbone interact. energy: -0.332 local terms energy: -163.989260 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -625.417151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.417151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.539726 (E_RNA) where: Base-Base interactions energy: -466.549 where: short stacking energy: -178.595 Base-Backbone interact. energy: -0.812 local terms energy: -158.179002 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.554 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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -627.561448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.833459 (E_RNA) where: Base-Base interactions energy: -471.359 where: short stacking energy: -185.169 Base-Backbone interact. energy: -0.003 local terms energy: -156.471707 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -610.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617347 (E_RNA) where: Base-Base interactions energy: -461.089 where: short stacking energy: -177.139 Base-Backbone interact. energy: -0.035 local terms energy: -150.493090 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -601.780937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.780937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996224 (E_RNA) where: Base-Base interactions energy: -452.998 where: short stacking energy: -177.617 Base-Backbone interact. energy: -0.290 local terms energy: -148.708832 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -607.310899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660464 (E_RNA) where: Base-Base interactions energy: -458.050 where: short stacking energy: -180.652 Base-Backbone interact. energy: -0.042 local terms energy: -149.568320 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -533.772448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.772448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097112 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -145.367 Base-Backbone interact. energy: 0.660 local terms energy: -136.010201 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -598.595007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.713905 (E_RNA) where: Base-Base interactions energy: -447.752 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.293 local terms energy: -150.694133 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -520.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.365697 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -147.606 Base-Backbone interact. energy: 3.477 local terms energy: -137.408895 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -641.033783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.033783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.214261 (E_RNA) where: Base-Base interactions energy: -476.312 where: short stacking energy: -185.228 Base-Backbone interact. energy: -0.694 local terms energy: -164.207807 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -636.694006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.694006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.041352 (E_RNA) where: Base-Base interactions energy: -468.058 where: short stacking energy: -178.328 Base-Backbone interact. energy: -0.176 local terms energy: -168.807363 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -634.343912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.343912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.564946 (E_RNA) where: Base-Base interactions energy: -468.503 where: short stacking energy: -180.270 Base-Backbone interact. energy: -0.041 local terms energy: -166.020960 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -629.704534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.704534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.867372 (E_RNA) where: Base-Base interactions energy: -466.869 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.001 local terms energy: -162.997736 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.829 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: 392 Temperature: 1.100000 Total energy: -624.238850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.238850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.914614 (E_RNA) where: Base-Base interactions energy: -464.430 where: short stacking energy: -179.364 Base-Backbone interact. energy: -0.413 local terms energy: -160.071998 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -612.247486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.247486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414058 (E_RNA) where: Base-Base interactions energy: -456.643 where: short stacking energy: -181.259 Base-Backbone interact. energy: -0.401 local terms energy: -155.370304 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -590.121659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820014 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.183 local terms energy: -144.922271 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -546.419232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.419232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712944 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -152.133 Base-Backbone interact. energy: 0.725 local terms energy: -146.671224 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -535.969708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.982470 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -147.278 Base-Backbone interact. energy: 1.306 local terms energy: -130.066391 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -582.592856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026882 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.001 local terms energy: -140.842296 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -635.523797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.523797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.648420 (E_RNA) where: Base-Base interactions energy: -473.421 where: short stacking energy: -181.930 Base-Backbone interact. energy: -0.000 local terms energy: -162.226973 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -636.664511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.664511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.848597 (E_RNA) where: Base-Base interactions energy: -471.003 where: short stacking energy: -178.403 Base-Backbone interact. energy: -0.042 local terms energy: -165.803978 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.838 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -626.912805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.912805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.369025 (E_RNA) where: Base-Base interactions energy: -463.885 where: short stacking energy: -182.724 Base-Backbone interact. energy: -0.006 local terms energy: -163.478548 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -622.042442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.042442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.672540 (E_RNA) where: Base-Base interactions energy: -465.035 where: short stacking energy: -179.113 Base-Backbone interact. energy: -0.854 local terms energy: -156.783262 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -627.769384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.769384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.027038 (E_RNA) where: Base-Base interactions energy: -464.328 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.002 local terms energy: -163.697676 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -597.426479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937129 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.122 local terms energy: -151.678293 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -49.152 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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -614.979498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.979498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.684275 (E_RNA) where: Base-Base interactions energy: -454.571 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.002 local terms energy: -161.110705 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -543.432448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.727239 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -155.853 Base-Backbone interact. energy: 0.053 local terms energy: -127.155511 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -38.209 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -541.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.269754 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -150.289 Base-Backbone interact. energy: 0.402 local terms energy: -136.629498 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -573.981111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024386 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.123 local terms energy: -141.536189 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -641.598770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.598770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.674791 (E_RNA) where: Base-Base interactions energy: -473.799 where: short stacking energy: -183.062 Base-Backbone interact. energy: -0.001 local terms energy: -167.874134 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -51.322 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -642.419236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.687334 (E_RNA) where: Base-Base interactions energy: -469.402 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.218 local terms energy: -173.067532 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -624.814545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.814545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.081120 (E_RNA) where: Base-Base interactions energy: -464.852 where: short stacking energy: -183.454 Base-Backbone interact. energy: -0.000 local terms energy: -160.229302 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.647 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -626.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.957399 (E_RNA) where: Base-Base interactions energy: -466.618 where: short stacking energy: -177.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.338384 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.692 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: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -615.579786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.579786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.905468 (E_RNA) where: Base-Base interactions energy: -458.879 where: short stacking energy: -179.013 Base-Backbone interact. energy: -0.000 local terms energy: -157.026064 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -621.809921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.809921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.105804 (E_RNA) where: Base-Base interactions energy: -466.001 where: short stacking energy: -180.665 Base-Backbone interact. energy: 0.006 local terms energy: -156.110189 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -606.645145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.645145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.396567 (E_RNA) where: Base-Base interactions energy: -456.601 where: short stacking energy: -177.677 Base-Backbone interact. energy: -0.001 local terms energy: -150.794058 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -540.627456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593109 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -150.398 Base-Backbone interact. energy: -0.442 local terms energy: -126.311147 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -564.238068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800179 (E_RNA) where: Base-Base interactions energy: -425.782 where: short stacking energy: -163.539 Base-Backbone interact. energy: 0.687 local terms energy: -141.705177 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -46.212 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -535.898963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.898963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.096805 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.400 local terms energy: -122.755764 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -37.179 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -636.829722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.829722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.944107 (E_RNA) where: Base-Base interactions energy: -474.979 where: short stacking energy: -184.019 Base-Backbone interact. energy: -0.001 local terms energy: -164.497609 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -635.852116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.852116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.130995 (E_RNA) where: Base-Base interactions energy: -468.652 where: short stacking energy: -183.360 Base-Backbone interact. energy: -0.001 local terms energy: -167.478133 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.137 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -629.969733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.969733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.422624 (E_RNA) where: Base-Base interactions energy: -464.931 where: short stacking energy: -180.218 Base-Backbone interact. energy: -0.002 local terms energy: -165.489744 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.252 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: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -620.297518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.297518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.575323 (E_RNA) where: Base-Base interactions energy: -463.657 where: short stacking energy: -179.063 Base-Backbone interact. energy: 0.909 local terms energy: -157.826944 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -622.008273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.008273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.642416 (E_RNA) where: Base-Base interactions energy: -460.359 where: short stacking energy: -179.684 Base-Backbone interact. energy: -0.002 local terms energy: -162.282166 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -611.946873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.946873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.220983 (E_RNA) where: Base-Base interactions energy: -464.818 where: short stacking energy: -178.914 Base-Backbone interact. energy: -0.576 local terms energy: -146.895854 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -603.775258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.775258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948587 (E_RNA) where: Base-Base interactions energy: -458.184 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.324 local terms energy: -145.440481 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -594.871060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476715 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.000 local terms energy: -153.693345 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -526.133035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.133035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690650 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.205 local terms energy: -126.602306 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -517.319467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.319467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784321 (E_RNA) where: Base-Base interactions energy: -394.199 where: short stacking energy: -150.467 Base-Backbone interact. energy: 0.896 local terms energy: -126.480585 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 2.465 (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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -645.000752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.000752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.007729 (E_RNA) where: Base-Base interactions energy: -477.526 where: short stacking energy: -184.764 Base-Backbone interact. energy: -0.041 local terms energy: -167.440019 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -635.869613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.869613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.035661 (E_RNA) where: Base-Base interactions energy: -473.920 where: short stacking energy: -180.985 Base-Backbone interact. energy: -0.002 local terms energy: -166.114948 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -630.384120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.384120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.494495 (E_RNA) where: Base-Base interactions energy: -470.726 where: short stacking energy: -183.317 Base-Backbone interact. energy: -0.157 local terms energy: -159.929727 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -623.584433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.584433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.874750 (E_RNA) where: Base-Base interactions energy: -456.941 where: short stacking energy: -177.144 Base-Backbone interact. energy: -0.000 local terms energy: -166.933491 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.749 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -619.453267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.453267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.971595 (E_RNA) where: Base-Base interactions energy: -466.505 where: short stacking energy: -180.474 Base-Backbone interact. energy: -0.157 local terms energy: -153.309304 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -49.740 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -619.877943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.877943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.251113 (E_RNA) where: Base-Base interactions energy: -466.411 where: short stacking energy: -178.183 Base-Backbone interact. energy: -0.000 local terms energy: -153.839382 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -51.569 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: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -604.556528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953473 (E_RNA) where: Base-Base interactions energy: -450.374 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.006 local terms energy: -157.319499 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -587.960105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154167 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.875 local terms energy: -149.650234 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -48.271 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -517.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.972189 (E_RNA) where: Base-Base interactions energy: -402.423 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.499 local terms energy: -118.846856 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -525.970737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070602 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -141.214 Base-Backbone interact. energy: 6.491 local terms energy: -142.449978 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -640.140477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.140477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.587686 (E_RNA) where: Base-Base interactions energy: -478.830 where: short stacking energy: -183.923 Base-Backbone interact. energy: -0.158 local terms energy: -161.600475 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -46.397 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: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -643.696207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.696207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.868481 (E_RNA) where: Base-Base interactions energy: -478.817 where: short stacking energy: -183.484 Base-Backbone interact. energy: -0.001 local terms energy: -165.050733 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.456 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -624.502975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.502975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693026 (E_RNA) where: Base-Base interactions energy: -458.905 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.911 local terms energy: -166.302391 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -631.886398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.886398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.156892 (E_RNA) where: Base-Base interactions energy: -467.511 where: short stacking energy: -181.666 Base-Backbone interact. energy: -0.241 local terms energy: -164.405319 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -53.895 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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -617.699398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.699398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.309826 (E_RNA) where: Base-Base interactions energy: -460.035 where: short stacking energy: -180.353 Base-Backbone interact. energy: 0.920 local terms energy: -159.194968 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.062 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -609.831343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959877 (E_RNA) where: Base-Base interactions energy: -459.924 where: short stacking energy: -179.103 Base-Backbone interact. energy: -0.005 local terms energy: -150.031256 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -617.916228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.916228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.196213 (E_RNA) where: Base-Base interactions energy: -465.346 where: short stacking energy: -177.022 Base-Backbone interact. energy: -0.001 local terms energy: -152.849103 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -51.085 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -595.716545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420771 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.013 local terms energy: -151.478164 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -533.724508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.724508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.561672 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.037 local terms energy: -122.263582 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -514.143650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.143650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801357 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -132.498 Base-Backbone interact. energy: 1.287 local terms energy: -143.829835 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 2.658 (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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -647.976559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.976559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.040277 (E_RNA) where: Base-Base interactions energy: -483.404 where: short stacking energy: -189.010 Base-Backbone interact. energy: -0.000 local terms energy: -165.197578 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -639.908385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.908385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.047085 (E_RNA) where: Base-Base interactions energy: -475.125 where: short stacking energy: -184.609 Base-Backbone interact. energy: -0.041 local terms energy: -164.880671 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -625.247689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.247689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.457055 (E_RNA) where: Base-Base interactions energy: -462.495 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.041 local terms energy: -162.921326 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -624.496209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.496209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.551894 (E_RNA) where: Base-Base interactions energy: -472.922 where: short stacking energy: -185.495 Base-Backbone interact. energy: -0.575 local terms energy: -151.054779 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -49.389 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -619.122639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.122639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.470536 (E_RNA) where: Base-Base interactions energy: -468.996 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.002 local terms energy: -150.472308 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -625.988562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.988562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.619551 (E_RNA) where: Base-Base interactions energy: -471.206 where: short stacking energy: -179.493 Base-Backbone interact. energy: -0.001 local terms energy: -155.412779 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -600.133750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383967 (E_RNA) where: Base-Base interactions energy: -458.283 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.157 local terms energy: -141.943914 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -595.703533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.703533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211077 (E_RNA) where: Base-Base interactions energy: -456.209 where: short stacking energy: -177.667 Base-Backbone interact. energy: 0.068 local terms energy: -140.070167 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -536.578509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.578509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070710 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -160.657 Base-Backbone interact. energy: 3.127 local terms energy: -116.076535 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -509.662609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.662609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.508849 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -148.949 Base-Backbone interact. energy: 3.789 local terms energy: -122.512718 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -647.396740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.396740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.536398 (E_RNA) where: Base-Base interactions energy: -482.257 where: short stacking energy: -181.905 Base-Backbone interact. energy: -0.000 local terms energy: -165.278883 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -633.802108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.802108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.947806 (E_RNA) where: Base-Base interactions energy: -472.201 where: short stacking energy: -184.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.746490 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -638.369600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.369600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.402845 (E_RNA) where: Base-Base interactions energy: -471.978 where: short stacking energy: -180.124 Base-Backbone interact. energy: -0.000 local terms energy: -166.424499 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -48.960 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -622.117673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.117673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.443014 (E_RNA) where: Base-Base interactions energy: -460.961 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.001 local terms energy: -161.480128 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -610.867996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.867996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.301824 (E_RNA) where: Base-Base interactions energy: -465.915 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.789 local terms energy: -144.598082 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.295 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -606.853266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.853266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003946 (E_RNA) where: Base-Base interactions energy: -464.163 where: short stacking energy: -179.976 Base-Backbone interact. energy: -0.001 local terms energy: -142.840300 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -49.167 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -602.385241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.385241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924915 (E_RNA) where: Base-Base interactions energy: -452.707 where: short stacking energy: -178.331 Base-Backbone interact. energy: -0.412 local terms energy: -149.805552 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -49.790 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -601.539302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.539302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.650471 (E_RNA) where: Base-Base interactions energy: -450.334 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.044 local terms energy: -151.272823 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.369 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -519.773541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.773541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.105728 (E_RNA) where: Base-Base interactions energy: -396.893 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.780 local terms energy: -124.433336 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -511.706689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.706689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.873905 (E_RNA) where: Base-Base interactions energy: -399.997 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.654 local terms energy: -112.222527 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -645.462585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.462585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.524327 (E_RNA) where: Base-Base interactions energy: -479.598 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.158 local terms energy: -165.768126 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -630.841365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.841365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.984241 (E_RNA) where: Base-Base interactions energy: -479.519 where: short stacking energy: -183.861 Base-Backbone interact. energy: -0.001 local terms energy: -151.463624 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.002 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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -630.222212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.517779 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.212 local terms energy: -169.407115 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -624.693988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.693988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.809413 (E_RNA) where: Base-Base interactions energy: -465.754 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.516 local terms energy: -158.539594 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -51.472 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -623.912564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.912564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.053974 (E_RNA) where: Base-Base interactions energy: -461.653 where: short stacking energy: -178.986 Base-Backbone interact. energy: -1.157 local terms energy: -161.243348 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.343 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -611.138737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.138737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.253332 (E_RNA) where: Base-Base interactions energy: -466.948 where: short stacking energy: -182.090 Base-Backbone interact. energy: -0.238 local terms energy: -144.066598 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -47.759 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: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -608.220990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.844281 (E_RNA) where: Base-Base interactions energy: -464.004 where: short stacking energy: -179.891 Base-Backbone interact. energy: -0.002 local terms energy: -144.838149 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -48.060 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -599.088992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.088992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231576 (E_RNA) where: Base-Base interactions energy: -452.570 where: short stacking energy: -176.334 Base-Backbone interact. energy: -0.290 local terms energy: -146.371490 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -538.631030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.631030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881872 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.601 local terms energy: -138.852324 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -527.971353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.971353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.749008 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -153.300 Base-Backbone interact. energy: -1.151 local terms energy: -121.453554 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -651.161383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.161383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.215856 (E_RNA) where: Base-Base interactions energy: -476.287 where: short stacking energy: -182.556 Base-Backbone interact. energy: -0.289 local terms energy: -174.639542 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -51.470 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: 401 Temperature: 0.950000 Total energy: -639.343543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.343543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.741320 (E_RNA) where: Base-Base interactions energy: -475.171 where: short stacking energy: -182.610 Base-Backbone interact. energy: -0.208 local terms energy: -164.544813 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -622.223291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.223291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.446446 (E_RNA) where: Base-Base interactions energy: -469.172 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.001 local terms energy: -153.273349 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -623.759382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.759382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.057272 (E_RNA) where: Base-Base interactions energy: -463.685 where: short stacking energy: -176.491 Base-Backbone interact. energy: -0.000 local terms energy: -160.372148 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -48.751 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -618.431397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.431397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.616634 (E_RNA) where: Base-Base interactions energy: -465.731 where: short stacking energy: -177.924 Base-Backbone interact. energy: -0.002 local terms energy: -152.883599 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -52.172 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -601.770966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201995 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.002 local terms energy: -155.020945 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -599.596632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770195 (E_RNA) where: Base-Base interactions energy: -456.126 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.001 local terms energy: -144.523263 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -594.380414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.380414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601670 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.002 local terms energy: -152.720086 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -48.360 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: 401 Temperature: 1.300000 Total energy: -530.778431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.778431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595110 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -147.525 Base-Backbone interact. energy: 0.974 local terms energy: -115.451706 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -522.228620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.228620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.172317 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -150.060 Base-Backbone interact. energy: -0.071 local terms energy: -129.927463 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -644.693822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.693822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.010601 (E_RNA) where: Base-Base interactions energy: -480.755 where: short stacking energy: -186.344 Base-Backbone interact. energy: -0.208 local terms energy: -164.047978 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -637.681964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.681964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.841805 (E_RNA) where: Base-Base interactions energy: -470.864 where: short stacking energy: -182.609 Base-Backbone interact. energy: -0.375 local terms energy: -166.729772 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -637.608705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.608705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.806676 (E_RNA) where: Base-Base interactions energy: -477.285 where: short stacking energy: -183.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.520597 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.674 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -623.327742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.327742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.640401 (E_RNA) where: Base-Base interactions energy: -464.128 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.000 local terms energy: -159.511522 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -610.409544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.726245 (E_RNA) where: Base-Base interactions energy: -464.873 where: short stacking energy: -179.893 Base-Backbone interact. energy: -0.011 local terms energy: -146.960488 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -624.692492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.692492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.791614 (E_RNA) where: Base-Base interactions energy: -466.066 where: short stacking energy: -178.885 Base-Backbone interact. energy: -0.041 local terms energy: -158.828521 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -600.363348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568940 (E_RNA) where: Base-Base interactions energy: -450.184 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.000 local terms energy: -150.385029 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -603.922282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565392 (E_RNA) where: Base-Base interactions energy: -451.737 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.170 local terms energy: -152.659248 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -529.618011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.618011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.301080 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -146.930 Base-Backbone interact. energy: 0.051 local terms energy: -133.264959 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -538.781197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.781197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.388652 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -156.842 Base-Backbone interact. energy: -1.514 local terms energy: -133.276408 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -652.899411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.899411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.950971 (E_RNA) where: Base-Base interactions energy: -486.526 where: short stacking energy: -187.471 Base-Backbone interact. energy: -0.163 local terms energy: -166.262698 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.555 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -636.641901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.641901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.818391 (E_RNA) where: Base-Base interactions energy: -480.182 where: short stacking energy: -183.288 Base-Backbone interact. energy: -0.041 local terms energy: -156.595212 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.764 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -626.932009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.932009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.263318 (E_RNA) where: Base-Base interactions energy: -470.930 where: short stacking energy: -182.450 Base-Backbone interact. energy: -0.239 local terms energy: -156.095152 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -621.687003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.687003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.968487 (E_RNA) where: Base-Base interactions energy: -462.465 where: short stacking energy: -179.922 Base-Backbone interact. energy: -0.486 local terms energy: -159.017884 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -48.674 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: 403 Temperature: 1.100000 Total energy: -607.585777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746926 (E_RNA) where: Base-Base interactions energy: -463.360 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.000 local terms energy: -144.386186 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.224 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -607.989799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.989799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132569 (E_RNA) where: Base-Base interactions energy: -462.294 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.248 local terms energy: -147.014524 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -606.480809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.877776 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.361832 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.658 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -596.217324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.217324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453003 (E_RNA) where: Base-Base interactions energy: -461.298 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.003 local terms energy: -135.785017 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -530.047606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.047606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.478348 (E_RNA) where: Base-Base interactions energy: -405.064 where: short stacking energy: -150.248 Base-Backbone interact. energy: 2.305 local terms energy: -129.719384 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -530.208354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.208354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.841272 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -149.416 Base-Backbone interact. energy: -1.250 local terms energy: -137.940066 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -639.274565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.274565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.348025 (E_RNA) where: Base-Base interactions energy: -480.305 where: short stacking energy: -182.980 Base-Backbone interact. energy: -0.001 local terms energy: -159.042173 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -634.650830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.650830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.721059 (E_RNA) where: Base-Base interactions energy: -471.794 where: short stacking energy: -183.165 Base-Backbone interact. energy: -0.001 local terms energy: -162.926221 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.211 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: 404 Temperature: 1.000000 Total energy: -639.524156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.524156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.747649 (E_RNA) where: Base-Base interactions energy: -474.694 where: short stacking energy: -183.000 Base-Backbone interact. energy: -0.001 local terms energy: -165.053103 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -629.480094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.480094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.780974 (E_RNA) where: Base-Base interactions energy: -474.877 where: short stacking energy: -177.714 Base-Backbone interact. energy: -0.006 local terms energy: -154.897210 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -607.881790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213663 (E_RNA) where: Base-Base interactions energy: -459.897 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.002 local terms energy: -148.867181 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -615.181579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.181579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.350647 (E_RNA) where: Base-Base interactions energy: -456.911 where: short stacking energy: -178.125 Base-Backbone interact. energy: -0.006 local terms energy: -158.433608 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -596.347243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.347243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514864 (E_RNA) where: Base-Base interactions energy: -445.201 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.122 local terms energy: -151.191261 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -47.818 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -590.500560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.500560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.895775 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.754 local terms energy: -143.232875 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -528.328548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.328548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254550 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -149.154 Base-Backbone interact. energy: -0.930 local terms energy: -122.166071 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 2.926 (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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -529.965698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.965698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713218 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -152.415 Base-Backbone interact. energy: 1.984 local terms energy: -124.774742 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -639.828828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.828828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.632240 (E_RNA) where: Base-Base interactions energy: -477.045 where: short stacking energy: -182.685 Base-Backbone interact. energy: -0.042 local terms energy: -163.544868 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -644.593609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.593609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.890438 (E_RNA) where: Base-Base interactions energy: -479.190 where: short stacking energy: -184.156 Base-Backbone interact. energy: -0.041 local terms energy: -165.658997 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -630.599818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.599818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.810065 (E_RNA) where: Base-Base interactions energy: -465.503 where: short stacking energy: -178.633 Base-Backbone interact. energy: -0.000 local terms energy: -165.307153 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -49.511 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -615.480251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.480251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.570738 (E_RNA) where: Base-Base interactions energy: -462.457 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.001 local terms energy: -153.112884 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -49.853 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: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -612.975206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.975206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.301707 (E_RNA) where: Base-Base interactions energy: -456.487 where: short stacking energy: -181.225 Base-Backbone interact. energy: -0.001 local terms energy: -156.813957 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -47.143 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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -615.681425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.681425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.681425 (E_RNA) where: Base-Base interactions energy: -464.455 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.335 local terms energy: -150.891462 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -45.191 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: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -603.950961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.345520 (E_RNA) where: Base-Base interactions energy: -454.345 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.218 local terms energy: -149.782295 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -49.226 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: 405 Temperature: 1.250000 Total energy: -600.889476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.889476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207861 (E_RNA) where: Base-Base interactions energy: -453.366 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.001 local terms energy: -147.851492 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -538.520316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.520316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.590673 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -153.369 Base-Backbone interact. energy: 4.516 local terms energy: -131.995081 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -543.958742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.495426 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -158.581 Base-Backbone interact. energy: 0.765 local terms energy: -130.164816 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -645.444370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.444370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.528714 (E_RNA) where: Base-Base interactions energy: -485.529 where: short stacking energy: -189.732 Base-Backbone interact. energy: -0.326 local terms energy: -159.674140 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -627.703533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.703533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.822336 (E_RNA) where: Base-Base interactions energy: -477.306 where: short stacking energy: -181.662 Base-Backbone interact. energy: -0.786 local terms energy: -149.730347 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.190 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -633.109719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.109719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.320825 (E_RNA) where: Base-Base interactions energy: -470.531 where: short stacking energy: -180.967 Base-Backbone interact. energy: -0.632 local terms energy: -162.157618 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -622.474762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.474762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.672535 (E_RNA) where: Base-Base interactions energy: -463.645 where: short stacking energy: -177.303 Base-Backbone interact. energy: -0.002 local terms energy: -159.025543 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -47.263 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -620.231660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.231660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.726707 (E_RNA) where: Base-Base interactions energy: -466.706 where: short stacking energy: -181.978 Base-Backbone interact. energy: -0.497 local terms energy: -153.524240 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.812 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -597.532388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006870 (E_RNA) where: Base-Base interactions energy: -456.370 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.005 local terms energy: -141.631515 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -596.389934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047318 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.002 local terms energy: -147.824936 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -590.215100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487876 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.240 local terms energy: -148.931269 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -536.419586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.419586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055989 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -142.257 Base-Backbone interact. energy: 1.293 local terms energy: -141.497297 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -542.389243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.053809 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -150.808 Base-Backbone interact. energy: 1.554 local terms energy: -126.633975 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -39.370 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -648.267333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.267333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.290437 (E_RNA) where: Base-Base interactions energy: -486.475 where: short stacking energy: -186.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.814432 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.297 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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -634.309926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.309926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.463452 (E_RNA) where: Base-Base interactions energy: -467.314 where: short stacking energy: -182.367 Base-Backbone interact. energy: -0.002 local terms energy: -167.147940 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.387 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -635.100123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.100123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.231650 (E_RNA) where: Base-Base interactions energy: -473.265 where: short stacking energy: -178.771 Base-Backbone interact. energy: -0.197 local terms energy: -161.769949 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.922 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -623.034091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.034091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.101178 (E_RNA) where: Base-Base interactions energy: -469.847 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.156 local terms energy: -153.098245 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -47.928 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -610.967095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.967095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.442709 (E_RNA) where: Base-Base interactions energy: -470.872 where: short stacking energy: -182.813 Base-Backbone interact. energy: -0.212 local terms energy: -140.358264 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -608.151180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.151180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.185648 (E_RNA) where: Base-Base interactions energy: -451.839 where: short stacking energy: -177.164 Base-Backbone interact. energy: -0.005 local terms energy: -156.341810 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.726 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -597.362387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.362387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.553711 (E_RNA) where: Base-Base interactions energy: -456.759 where: short stacking energy: -180.279 Base-Backbone interact. energy: -0.045 local terms energy: -140.750297 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.495 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: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -552.196011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.834397 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.112 local terms energy: -127.351274 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -580.154645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.665793 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.037 local terms energy: -141.096852 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -524.245369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953389 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.839 local terms energy: -120.938902 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -649.632544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.632544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.899523 (E_RNA) where: Base-Base interactions energy: -478.289 where: short stacking energy: -186.950 Base-Backbone interact. energy: -0.001 local terms energy: -171.609153 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -633.195440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.195440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.315024 (E_RNA) where: Base-Base interactions energy: -472.304 where: short stacking energy: -179.546 Base-Backbone interact. energy: -0.042 local terms energy: -160.969083 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -622.112280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.112280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.225537 (E_RNA) where: Base-Base interactions energy: -468.135 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.002 local terms energy: -154.088313 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -627.462275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.462275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.723847 (E_RNA) where: Base-Base interactions energy: -473.733 where: short stacking energy: -180.490 Base-Backbone interact. energy: -0.127 local terms energy: -154.205635 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -615.379006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.379006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.780622 (E_RNA) where: Base-Base interactions energy: -467.344 where: short stacking energy: -179.314 Base-Backbone interact. energy: -0.160 local terms energy: -148.275879 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -18.683 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -613.965693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.965693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.329823 (E_RNA) where: Base-Base interactions energy: -457.821 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.004 local terms energy: -156.505104 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -591.686999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.072830 (E_RNA) where: Base-Base interactions energy: -445.186 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.003 local terms energy: -146.883914 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -48.977 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -547.921209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.921209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499159 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -160.963 Base-Backbone interact. energy: 0.082 local terms energy: -132.699585 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -584.348490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.348490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798567 (E_RNA) where: Base-Base interactions energy: -440.142 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.001 local terms energy: -145.296113 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -511.813486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.813486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610334 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -143.436 Base-Backbone interact. energy: 1.236 local terms energy: -130.095699 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -652.191928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.245102 (E_RNA) where: Base-Base interactions energy: -489.796 where: short stacking energy: -186.608 Base-Backbone interact. energy: -0.000 local terms energy: -162.448489 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -631.410645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.410645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.666591 (E_RNA) where: Base-Base interactions energy: -468.290 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.437 local terms energy: -163.955194 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -631.584822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.584822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.841405 (E_RNA) where: Base-Base interactions energy: -466.835 where: short stacking energy: -186.833 Base-Backbone interact. energy: -0.001 local terms energy: -165.005096 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -52.363 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -628.037231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.037231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.147042 (E_RNA) where: Base-Base interactions energy: -462.780 where: short stacking energy: -178.248 Base-Backbone interact. energy: -0.575 local terms energy: -164.792959 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -51.614 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -620.398334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.398334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.952750 (E_RNA) where: Base-Base interactions energy: -461.133 where: short stacking energy: -178.198 Base-Backbone interact. energy: -0.001 local terms energy: -159.819029 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -618.706636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.706636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.991666 (E_RNA) where: Base-Base interactions energy: -458.005 where: short stacking energy: -178.072 Base-Backbone interact. energy: -0.003 local terms energy: -160.983933 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -591.056917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799918 (E_RNA) where: Base-Base interactions energy: -456.002 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.455 local terms energy: -135.342715 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -585.804926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050842 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.002 local terms energy: -144.773351 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -549.497949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.497949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068519 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.281 local terms energy: -126.795057 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -36.927 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -540.746504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688719 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -148.959 Base-Backbone interact. energy: -0.200 local terms energy: -130.277658 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -641.532930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.532930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.777852 (E_RNA) where: Base-Base interactions energy: -481.141 where: short stacking energy: -182.389 Base-Backbone interact. energy: -0.001 local terms energy: -160.635859 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -644.078710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.078710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.414258 (E_RNA) where: Base-Base interactions energy: -473.032 where: short stacking energy: -187.443 Base-Backbone interact. energy: -0.282 local terms energy: -171.099430 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -53.353 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -624.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.054603 (E_RNA) where: Base-Base interactions energy: -469.171 where: short stacking energy: -177.413 Base-Backbone interact. energy: -0.001 local terms energy: -155.882731 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -630.549295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.549295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.646726 (E_RNA) where: Base-Base interactions energy: -469.657 where: short stacking energy: -180.377 Base-Backbone interact. energy: -0.007 local terms energy: -160.983105 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.755 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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -608.618078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.618078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781186 (E_RNA) where: Base-Base interactions energy: -450.356 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.000 local terms energy: -158.425041 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.888 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: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -603.185858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.185858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.382195 (E_RNA) where: Base-Base interactions energy: -458.268 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.634 local terms energy: -144.480165 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.528 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: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -597.443147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.628686 (E_RNA) where: Base-Base interactions energy: -453.965 where: short stacking energy: -175.266 Base-Backbone interact. energy: -0.002 local terms energy: -145.962598 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -598.406533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.406533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065641 (E_RNA) where: Base-Base interactions energy: -453.858 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.604 local terms energy: -144.603654 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -50.253 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: 410 Temperature: 1.300000 Total energy: -536.224142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.883237 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.953 local terms energy: -133.860469 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -543.850860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.850860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456114 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -150.925 Base-Backbone interact. energy: 7.184 local terms energy: -143.917365 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -641.034353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.034353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.233925 (E_RNA) where: Base-Base interactions energy: -476.261 where: short stacking energy: -187.998 Base-Backbone interact. energy: -0.198 local terms energy: -166.092123 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -640.701887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.701887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.818479 (E_RNA) where: Base-Base interactions energy: -478.896 where: short stacking energy: -190.732 Base-Backbone interact. energy: -0.211 local terms energy: -162.040372 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.117 (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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -624.814225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.814225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.099943 (E_RNA) where: Base-Base interactions energy: -466.722 where: short stacking energy: -175.600 Base-Backbone interact. energy: -0.043 local terms energy: -158.335160 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.980 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -629.298792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.298792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.377508 (E_RNA) where: Base-Base interactions energy: -469.115 where: short stacking energy: -179.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.261937 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.657 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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -619.082852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.082852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.408760 (E_RNA) where: Base-Base interactions energy: -457.432 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.004 local terms energy: -161.973495 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -602.040261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.040261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.431826 (E_RNA) where: Base-Base interactions energy: -448.324 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.240 local terms energy: -153.867103 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -608.908178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.908178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.648544 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.002 local terms energy: -153.990105 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -590.690417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053757 (E_RNA) where: Base-Base interactions energy: -456.076 where: short stacking energy: -178.774 Base-Backbone interact. energy: -0.408 local terms energy: -135.055719 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -543.562950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465407 (E_RNA) where: Base-Base interactions energy: -408.297 where: short stacking energy: -150.714 Base-Backbone interact. energy: 0.308 local terms energy: -136.475955 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -527.197112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.197112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.818941 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -155.364 Base-Backbone interact. energy: 2.651 local terms energy: -137.206556 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 5.622 (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: 412 Temperature: 0.900000 Total energy: -642.058965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.058965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.176324 (E_RNA) where: Base-Base interactions energy: -482.039 where: short stacking energy: -186.484 Base-Backbone interact. energy: -0.002 local terms energy: -160.908814 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -633.035770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.035770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.775364 (E_RNA) where: Base-Base interactions energy: -464.977 where: short stacking energy: -180.987 Base-Backbone interact. energy: -0.002 local terms energy: -168.796790 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -52.053 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -633.468874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.468874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.528656 (E_RNA) where: Base-Base interactions energy: -470.258 where: short stacking energy: -183.189 Base-Backbone interact. energy: -0.003 local terms energy: -163.267423 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -621.116533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.116533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.347323 (E_RNA) where: Base-Base interactions energy: -470.668 where: short stacking energy: -176.565 Base-Backbone interact. energy: -0.304 local terms energy: -150.375801 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -611.754527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.754527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.232450 (E_RNA) where: Base-Base interactions energy: -458.269 where: short stacking energy: -180.896 Base-Backbone interact. energy: -0.042 local terms energy: -153.921571 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -618.110163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.110163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.267145 (E_RNA) where: Base-Base interactions energy: -459.149 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.000 local terms energy: -159.118092 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -614.464276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.464276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.973240 (E_RNA) where: Base-Base interactions energy: -466.346 where: short stacking energy: -177.488 Base-Backbone interact. energy: -0.004 local terms energy: -148.622521 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -601.894417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332864 (E_RNA) where: Base-Base interactions energy: -456.769 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.042 local terms energy: -145.521878 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -48.699 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: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -543.451188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.057673 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -153.940 Base-Backbone interact. energy: 0.760 local terms energy: -133.775708 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -542.138344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.387011 (E_RNA) where: Base-Base interactions energy: -403.944 where: short stacking energy: -150.487 Base-Backbone interact. energy: 1.165 local terms energy: -140.608263 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.249 (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: 413 Temperature: 0.900000 Total energy: -638.394860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.394860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.601921 (E_RNA) where: Base-Base interactions energy: -478.972 where: short stacking energy: -183.692 Base-Backbone interact. energy: -0.002 local terms energy: -159.753212 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -634.287123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.287123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.461014 (E_RNA) where: Base-Base interactions energy: -480.246 where: short stacking energy: -184.408 Base-Backbone interact. energy: -0.000 local terms energy: -154.214573 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.326 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -641.913510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.913510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.004765 (E_RNA) where: Base-Base interactions energy: -477.609 where: short stacking energy: -179.375 Base-Backbone interact. energy: -0.279 local terms energy: -164.115910 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -49.297 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -618.381145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.381145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.797518 (E_RNA) where: Base-Base interactions energy: -464.002 where: short stacking energy: -180.777 Base-Backbone interact. energy: -0.001 local terms energy: -154.795082 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -619.476489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.476489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.903650 (E_RNA) where: Base-Base interactions energy: -462.362 where: short stacking energy: -182.774 Base-Backbone interact. energy: -0.002 local terms energy: -157.539950 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.763 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -604.798965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.798965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934038 (E_RNA) where: Base-Base interactions energy: -467.035 where: short stacking energy: -185.495 Base-Backbone interact. energy: -0.001 local terms energy: -137.898631 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.667 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: 413 Temperature: 1.200000 Total energy: -608.468941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716528 (E_RNA) where: Base-Base interactions energy: -460.493 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.003 local terms energy: -148.829724 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -600.567913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.567913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.121822 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.163 local terms energy: -156.603234 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -544.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.640993 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -143.877 Base-Backbone interact. energy: 0.384 local terms energy: -134.649004 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -526.683322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.683322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.017575 (E_RNA) where: Base-Base interactions energy: -403.727 where: short stacking energy: -154.716 Base-Backbone interact. energy: -1.196 local terms energy: -131.094350 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -640.562274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.619748 (E_RNA) where: Base-Base interactions energy: -479.324 where: short stacking energy: -185.185 Base-Backbone interact. energy: -0.042 local terms energy: -161.254274 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -49.585 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -642.179749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.179749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.417042 (E_RNA) where: Base-Base interactions energy: -480.919 where: short stacking energy: -187.617 Base-Backbone interact. energy: -0.000 local terms energy: -161.498149 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -634.624962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.624962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.030296 (E_RNA) where: Base-Base interactions energy: -474.016 where: short stacking energy: -185.541 Base-Backbone interact. energy: -0.122 local terms energy: -160.892921 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -51.389 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -622.741415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.741415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.043186 (E_RNA) where: Base-Base interactions energy: -473.589 where: short stacking energy: -182.255 Base-Backbone interact. energy: -0.280 local terms energy: -149.173842 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.373 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -623.250531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.250531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.799156 (E_RNA) where: Base-Base interactions energy: -462.619 where: short stacking energy: -182.054 Base-Backbone interact. energy: -1.196 local terms energy: -159.984942 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -615.022565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.022565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.187862 (E_RNA) where: Base-Base interactions energy: -461.483 where: short stacking energy: -183.092 Base-Backbone interact. energy: -1.178 local terms energy: -152.526946 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -594.532287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.021182 (E_RNA) where: Base-Base interactions energy: -450.683 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.020 local terms energy: -144.317403 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -597.483593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.706729 (E_RNA) where: Base-Base interactions energy: -448.909 where: short stacking energy: -171.303 Base-Backbone interact. energy: 0.283 local terms energy: -149.081310 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -538.121633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.121633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501892 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -148.597 Base-Backbone interact. energy: 0.586 local terms energy: -136.726351 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -527.313730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.313730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852929 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -153.358 Base-Backbone interact. energy: -1.400 local terms energy: -131.965109 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -640.054225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.054225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.193160 (E_RNA) where: Base-Base interactions energy: -467.895 where: short stacking energy: -178.598 Base-Backbone interact. energy: -0.001 local terms energy: -172.297141 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -641.569313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.569313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.968550 (E_RNA) where: Base-Base interactions energy: -473.980 where: short stacking energy: -183.855 Base-Backbone interact. energy: -0.001 local terms energy: -167.988140 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -621.594090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.594090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.628321 (E_RNA) where: Base-Base interactions energy: -465.945 where: short stacking energy: -179.815 Base-Backbone interact. energy: -0.003 local terms energy: -155.680274 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -624.823847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.823847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.044525 (E_RNA) where: Base-Base interactions energy: -455.822 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.043 local terms energy: -169.179694 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.191 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: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -612.179216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668036 (E_RNA) where: Base-Base interactions energy: -459.972 where: short stacking energy: -182.169 Base-Backbone interact. energy: -0.042 local terms energy: -152.654283 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -48.589 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -607.020876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.020876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.475442 (E_RNA) where: Base-Base interactions energy: -457.662 where: short stacking energy: -178.584 Base-Backbone interact. energy: -0.000 local terms energy: -151.124292 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -601.705305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.089402 (E_RNA) where: Base-Base interactions energy: -449.570 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.008 local terms energy: -152.511945 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -536.685457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.685457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.158732 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.361 local terms energy: -112.792951 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -595.358827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.516313 (E_RNA) where: Base-Base interactions energy: -451.710 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.285 local terms energy: -143.521584 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.060 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -525.233775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.233775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.212853 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -148.828 Base-Backbone interact. energy: -1.168 local terms energy: -127.324719 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -649.219210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.219210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.488609 (E_RNA) where: Base-Base interactions energy: -482.091 where: short stacking energy: -186.139 Base-Backbone interact. energy: -0.002 local terms energy: -167.395169 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.028 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -640.740162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.740162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.860797 (E_RNA) where: Base-Base interactions energy: -479.300 where: short stacking energy: -186.970 Base-Backbone interact. energy: -0.007 local terms energy: -161.554106 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.441 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -615.450805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.450805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.702137 (E_RNA) where: Base-Base interactions energy: -462.932 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.042 local terms energy: -152.727613 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -46.399 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -623.435691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.435691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.796926 (E_RNA) where: Base-Base interactions energy: -465.091 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.001 local terms energy: -158.704727 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.400 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -610.971668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.971668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.203602 (E_RNA) where: Base-Base interactions energy: -464.584 where: short stacking energy: -179.264 Base-Backbone interact. energy: -0.240 local terms energy: -147.140492 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -602.582084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836380 (E_RNA) where: Base-Base interactions energy: -457.695 where: short stacking energy: -177.437 Base-Backbone interact. energy: -0.280 local terms energy: -144.861586 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.108 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: 416 Temperature: 1.200000 Total energy: -604.148033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.675873 (E_RNA) where: Base-Base interactions energy: -452.748 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.005 local terms energy: -151.922614 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -553.925232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270821 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.951 local terms energy: -129.281288 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -39.424 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -533.274341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.274341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.788531 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.530 local terms energy: -131.760047 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -578.902088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.902088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.274784 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.016 local terms energy: -142.594363 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.566 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -636.857690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.857690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.291983 (E_RNA) where: Base-Base interactions energy: -471.369 where: short stacking energy: -182.206 Base-Backbone interact. energy: -0.124 local terms energy: -166.314756 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.434 (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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -639.405033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.405033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.559401 (E_RNA) where: Base-Base interactions energy: -474.616 where: short stacking energy: -185.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.942211 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.429 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -621.892121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.892121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.998633 (E_RNA) where: Base-Base interactions energy: -466.346 where: short stacking energy: -177.620 Base-Backbone interact. energy: -0.011 local terms energy: -155.641844 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -626.135929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.135929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.532283 (E_RNA) where: Base-Base interactions energy: -466.328 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.575 local terms energy: -159.629074 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -612.496228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.496228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.857399 (E_RNA) where: Base-Base interactions energy: -454.859 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.000 local terms energy: -157.997646 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -605.607714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.607714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.651192 (E_RNA) where: Base-Base interactions energy: -462.640 where: short stacking energy: -179.604 Base-Backbone interact. energy: -0.001 local terms energy: -144.010071 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -48.791 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -610.699789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.699789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.849676 (E_RNA) where: Base-Base interactions energy: -467.714 where: short stacking energy: -183.618 Base-Backbone interact. energy: -0.211 local terms energy: -143.225563 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -558.707364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.707364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022942 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.234 local terms energy: -144.868522 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -541.597370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.935185 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.258 local terms energy: -124.926902 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -577.304662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.304662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507132 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.157 local terms energy: -139.723295 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -641.769264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.769264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.964123 (E_RNA) where: Base-Base interactions energy: -476.597 where: short stacking energy: -183.958 Base-Backbone interact. energy: -0.001 local terms energy: -165.366337 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.287 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: 418 Temperature: 0.950000 Total energy: -652.481765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.481765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.560621 (E_RNA) where: Base-Base interactions energy: -483.850 where: short stacking energy: -184.256 Base-Backbone interact. energy: -0.001 local terms energy: -168.951171 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -628.762009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.762009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.894238 (E_RNA) where: Base-Base interactions energy: -464.518 where: short stacking energy: -179.399 Base-Backbone interact. energy: -0.002 local terms energy: -164.373690 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.354 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -624.339470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.339470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.569935 (E_RNA) where: Base-Base interactions energy: -469.375 where: short stacking energy: -186.305 Base-Backbone interact. energy: -0.571 local terms energy: -154.624737 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -607.830881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.109880 (E_RNA) where: Base-Base interactions energy: -450.367 where: short stacking energy: -175.797 Base-Backbone interact. energy: -0.302 local terms energy: -157.440487 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -51.581 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -611.294213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.294213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479260 (E_RNA) where: Base-Base interactions energy: -457.132 where: short stacking energy: -176.523 Base-Backbone interact. energy: -0.001 local terms energy: -154.346257 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -561.761297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.761297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.047348 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.112 local terms energy: -145.611754 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -584.897827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815265 (E_RNA) where: Base-Base interactions energy: -448.721 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.190 local terms energy: -138.535217 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -601.208224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.208224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.620541 (E_RNA) where: Base-Base interactions energy: -453.305 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.009 local terms energy: -148.305914 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -527.763178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.032899 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.605 local terms energy: -128.639956 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -640.483532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.483532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.598047 (E_RNA) where: Base-Base interactions energy: -473.771 where: short stacking energy: -185.753 Base-Backbone interact. energy: -0.483 local terms energy: -167.004852 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -639.896426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.896426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.959988 (E_RNA) where: Base-Base interactions energy: -482.333 where: short stacking energy: -190.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.626126 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -634.761894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.761894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.132311 (E_RNA) where: Base-Base interactions energy: -470.991 where: short stacking energy: -182.087 Base-Backbone interact. energy: -0.047 local terms energy: -164.502360 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -622.666998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.666998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.107397 (E_RNA) where: Base-Base interactions energy: -464.722 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.631 local terms energy: -157.859414 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -618.461666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.461666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.694105 (E_RNA) where: Base-Base interactions energy: -463.206 where: short stacking energy: -179.588 Base-Backbone interact. energy: -0.577 local terms energy: -154.911273 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -604.246153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789785 (E_RNA) where: Base-Base interactions energy: -450.499 where: short stacking energy: -174.196 Base-Backbone interact. energy: -0.239 local terms energy: -154.052117 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -49.229 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -571.850333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271243 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.111 local terms energy: -134.576922 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -593.194552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429673 (E_RNA) where: Base-Base interactions energy: -454.238 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.020 local terms energy: -139.443999 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -595.455922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.546583 (E_RNA) where: Base-Base interactions energy: -454.356 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.003 local terms energy: -143.359711 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -536.352300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.352300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560898 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -149.852 Base-Backbone interact. energy: 0.507 local terms energy: -135.675757 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -641.181661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.181661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.644693 (E_RNA) where: Base-Base interactions energy: -482.941 where: short stacking energy: -184.519 Base-Backbone interact. energy: -0.245 local terms energy: -158.459213 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -634.928355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.359525 (E_RNA) where: Base-Base interactions energy: -471.616 where: short stacking energy: -180.053 Base-Backbone interact. energy: -0.003 local terms energy: -163.740779 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -632.893091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.893091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.086300 (E_RNA) where: Base-Base interactions energy: -466.590 where: short stacking energy: -180.475 Base-Backbone interact. energy: -0.000 local terms energy: -166.496474 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -48.159 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -621.974028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.974028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.225019 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -179.087 Base-Backbone interact. energy: -0.157 local terms energy: -155.787866 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.184 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -613.925128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.925128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.163074 (E_RNA) where: Base-Base interactions energy: -459.787 where: short stacking energy: -179.404 Base-Backbone interact. energy: -0.559 local terms energy: -153.816797 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -605.448484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.448484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536904 (E_RNA) where: Base-Base interactions energy: -462.619 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.045 local terms energy: -142.872688 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -603.366372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.366372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.690377 (E_RNA) where: Base-Base interactions energy: -449.977 where: short stacking energy: -176.407 Base-Backbone interact. energy: -0.042 local terms energy: -155.347935 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -545.698602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.698602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342576 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -150.795 Base-Backbone interact. energy: 0.244 local terms energy: -134.251325 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -37.137 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -585.093338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325017 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.005 local terms energy: -141.402180 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -529.814582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.308605 (E_RNA) where: Base-Base interactions energy: -387.829 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.353 local terms energy: -145.126834 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -638.993075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.993075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.210530 (E_RNA) where: Base-Base interactions energy: -478.815 where: short stacking energy: -187.927 Base-Backbone interact. energy: -0.281 local terms energy: -160.113876 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -636.511903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.511903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.761413 (E_RNA) where: Base-Base interactions energy: -471.380 where: short stacking energy: -180.278 Base-Backbone interact. energy: -0.001 local terms energy: -165.380450 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -626.910397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.910397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.278035 (E_RNA) where: Base-Base interactions energy: -469.726 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.000 local terms energy: -157.584985 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.368 (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: 421 Temperature: 1.050000 Total energy: -623.627745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.627745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.891605 (E_RNA) where: Base-Base interactions energy: -467.474 where: short stacking energy: -182.177 Base-Backbone interact. energy: -0.001 local terms energy: -156.416541 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -624.240182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.240182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.705587 (E_RNA) where: Base-Base interactions energy: -466.781 where: short stacking energy: -185.311 Base-Backbone interact. energy: -0.000 local terms energy: -157.924637 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -612.250123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.250123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.446517 (E_RNA) where: Base-Base interactions energy: -457.915 where: short stacking energy: -175.430 Base-Backbone interact. energy: -0.000 local terms energy: -154.530637 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -46.643 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -595.790445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995762 (E_RNA) where: Base-Base interactions energy: -447.823 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.002 local terms energy: -148.566148 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -597.168122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.168122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366302 (E_RNA) where: Base-Base interactions energy: -452.372 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.008 local terms energy: -145.994836 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -541.057311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.057311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.388254 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -153.012 Base-Backbone interact. energy: -1.047 local terms energy: -129.310830 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -521.933632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.933632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.996053 (E_RNA) where: Base-Base interactions energy: -399.158 where: short stacking energy: -144.195 Base-Backbone interact. energy: 0.381 local terms energy: -125.219657 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -637.189608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.189608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.354966 (E_RNA) where: Base-Base interactions energy: -474.350 where: short stacking energy: -181.544 Base-Backbone interact. energy: -0.731 local terms energy: -162.274491 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -633.316296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.316296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.831315 (E_RNA) where: Base-Base interactions energy: -471.702 where: short stacking energy: -179.433 Base-Backbone interact. energy: -0.001 local terms energy: -162.127526 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -631.479363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.479363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.048032 (E_RNA) where: Base-Base interactions energy: -472.821 where: short stacking energy: -185.433 Base-Backbone interact. energy: -0.427 local terms energy: -158.800262 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -617.408539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.408539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.632028 (E_RNA) where: Base-Base interactions energy: -460.976 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.412 local terms energy: -156.243841 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -619.146467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.146467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.410415 (E_RNA) where: Base-Base interactions energy: -463.403 where: short stacking energy: -177.277 Base-Backbone interact. energy: -0.212 local terms energy: -155.796074 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.399 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -606.697012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.992343 (E_RNA) where: Base-Base interactions energy: -450.841 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.001 local terms energy: -156.150412 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -605.856071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958293 (E_RNA) where: Base-Base interactions energy: -461.007 where: short stacking energy: -176.193 Base-Backbone interact. energy: -0.280 local terms energy: -144.671413 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.639 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -582.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075822 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.042 local terms energy: -142.249455 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -536.518135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.518135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.430511 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -154.395 Base-Backbone interact. energy: 1.726 local terms energy: -135.394079 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -536.807912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.452064 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.303 local terms energy: -127.203253 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -645.950304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.950304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.329908 (E_RNA) where: Base-Base interactions energy: -479.526 where: short stacking energy: -184.138 Base-Backbone interact. energy: -0.001 local terms energy: -166.802648 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -636.361097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.361097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.519617 (E_RNA) where: Base-Base interactions energy: -475.180 where: short stacking energy: -183.563 Base-Backbone interact. energy: -0.294 local terms energy: -161.045799 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -630.391247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.391247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.781259 (E_RNA) where: Base-Base interactions energy: -464.003 where: short stacking energy: -179.725 Base-Backbone interact. energy: -0.007 local terms energy: -166.771009 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -612.821810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.821810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.268537 (E_RNA) where: Base-Base interactions energy: -461.992 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.007 local terms energy: -151.269775 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -625.889792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.889792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.047837 (E_RNA) where: Base-Base interactions energy: -473.067 where: short stacking energy: -182.603 Base-Backbone interact. energy: -0.001 local terms energy: -152.979713 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -50.267 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -609.621943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.856663 (E_RNA) where: Base-Base interactions energy: -463.951 where: short stacking energy: -181.213 Base-Backbone interact. energy: -0.123 local terms energy: -145.783151 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -602.918032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.918032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.281145 (E_RNA) where: Base-Base interactions energy: -454.232 where: short stacking energy: -176.059 Base-Backbone interact. energy: -0.001 local terms energy: -149.048596 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.497 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -582.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372456 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.182 local terms energy: -131.947709 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -45.376 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -537.203077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.203077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.909464 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -152.850 Base-Backbone interact. energy: 3.314 local terms energy: -133.477347 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -530.868492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418746 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -148.837 Base-Backbone interact. energy: 1.951 local terms energy: -132.980246 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -645.475713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.475713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.863616 (E_RNA) where: Base-Base interactions energy: -472.808 where: short stacking energy: -182.562 Base-Backbone interact. energy: -0.004 local terms energy: -173.051348 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -638.955559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.955559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.310763 (E_RNA) where: Base-Base interactions energy: -475.285 where: short stacking energy: -188.600 Base-Backbone interact. energy: -0.083 local terms energy: -163.942373 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.686 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -619.452184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.452184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.559100 (E_RNA) where: Base-Base interactions energy: -459.263 where: short stacking energy: -178.856 Base-Backbone interact. energy: -0.002 local terms energy: -160.414026 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -618.769982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.769982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.933875 (E_RNA) where: Base-Base interactions energy: -466.971 where: short stacking energy: -181.050 Base-Backbone interact. energy: -0.041 local terms energy: -151.922192 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -619.149067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.149067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.460234 (E_RNA) where: Base-Base interactions energy: -457.363 where: short stacking energy: -178.523 Base-Backbone interact. energy: -0.055 local terms energy: -162.042500 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -50.805 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -604.250583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.250583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.422384 (E_RNA) where: Base-Base interactions energy: -460.635 where: short stacking energy: -175.220 Base-Backbone interact. energy: -0.001 local terms energy: -143.785989 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.045 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -603.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.835939 (E_RNA) where: Base-Base interactions energy: -454.510 where: short stacking energy: -175.124 Base-Backbone interact. energy: -0.002 local terms energy: -149.323948 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -48.052 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: 424 Temperature: 1.250000 Total energy: -584.343783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761801 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.220 local terms energy: -151.199304 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -535.156549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813448 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -158.256 Base-Backbone interact. energy: 0.063 local terms energy: -122.260357 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.635 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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -534.601211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573468 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -158.173 Base-Backbone interact. energy: 1.174 local terms energy: -119.591404 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -638.406941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.406941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.741975 (E_RNA) where: Base-Base interactions energy: -480.480 where: short stacking energy: -184.244 Base-Backbone interact. energy: -0.001 local terms energy: -158.798061 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -634.003367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.003367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.504564 (E_RNA) where: Base-Base interactions energy: -469.461 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.002 local terms energy: -165.040830 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -625.309296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.309296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.665490 (E_RNA) where: Base-Base interactions energy: -468.903 where: short stacking energy: -179.034 Base-Backbone interact. energy: -0.000 local terms energy: -156.761959 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -622.240631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.240631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.442772 (E_RNA) where: Base-Base interactions energy: -467.340 where: short stacking energy: -183.219 Base-Backbone interact. energy: -0.005 local terms energy: -155.097569 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.674 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -610.954884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.220646 (E_RNA) where: Base-Base interactions energy: -464.783 where: short stacking energy: -182.007 Base-Backbone interact. energy: 0.004 local terms energy: -146.441740 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -604.131658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.131658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.384142 (E_RNA) where: Base-Base interactions energy: -459.822 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.001 local terms energy: -144.561578 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.875 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -604.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914497 (E_RNA) where: Base-Base interactions energy: -456.402 where: short stacking energy: -177.024 Base-Backbone interact. energy: -0.009 local terms energy: -148.503676 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -45.977 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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -589.527355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727665 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -179.187 Base-Backbone interact. energy: -0.005 local terms energy: -137.120458 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -47.736 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -532.321786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.321786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.144831 (E_RNA) where: Base-Base interactions energy: -401.910 where: short stacking energy: -155.340 Base-Backbone interact. energy: 0.433 local terms energy: -134.150102 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -545.841785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.841785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379444 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.280 local terms energy: -127.160043 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -637.953000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.953000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.493285 (E_RNA) where: Base-Base interactions energy: -469.950 where: short stacking energy: -176.372 Base-Backbone interact. energy: -0.239 local terms energy: -168.407366 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -637.245340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.245340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.393156 (E_RNA) where: Base-Base interactions energy: -469.402 where: short stacking energy: -177.378 Base-Backbone interact. energy: -0.007 local terms energy: -167.984474 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -640.737979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.737979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.934654 (E_RNA) where: Base-Base interactions energy: -482.631 where: short stacking energy: -186.312 Base-Backbone interact. energy: -0.001 local terms energy: -158.303009 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -617.999717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.999717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.205181 (E_RNA) where: Base-Base interactions energy: -461.714 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.005 local terms energy: -156.486471 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -611.540152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.540152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.588154 (E_RNA) where: Base-Base interactions energy: -458.324 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.582 local terms energy: -152.682893 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.618 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: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -614.417026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.417026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.821185 (E_RNA) where: Base-Base interactions energy: -462.775 where: short stacking energy: -179.686 Base-Backbone interact. energy: -0.123 local terms energy: -151.922733 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -583.441415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.441415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102196 (E_RNA) where: Base-Base interactions energy: -456.223 where: short stacking energy: -178.922 Base-Backbone interact. energy: -0.002 local terms energy: -128.458140 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -8.064 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -585.227727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.227727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.548913 (E_RNA) where: Base-Base interactions energy: -445.835 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.002 local terms energy: -139.711921 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -533.160155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.160155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.670125 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.472 local terms energy: -128.476078 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -532.888774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.888774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499465 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.888 local terms energy: -123.567534 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -637.535490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.535490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.760462 (E_RNA) where: Base-Base interactions energy: -477.698 where: short stacking energy: -183.763 Base-Backbone interact. energy: -0.001 local terms energy: -161.312481 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -634.600339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.600339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.939700 (E_RNA) where: Base-Base interactions energy: -473.645 where: short stacking energy: -181.162 Base-Backbone interact. energy: -0.001 local terms energy: -161.293110 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.281 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -633.809259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.809259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.015414 (E_RNA) where: Base-Base interactions energy: -471.116 where: short stacking energy: -187.371 Base-Backbone interact. energy: -0.291 local terms energy: -162.609013 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -631.098010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.098010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.152256 (E_RNA) where: Base-Base interactions energy: -465.574 where: short stacking energy: -175.733 Base-Backbone interact. energy: -0.001 local terms energy: -166.069469 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -612.284394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.612595 (E_RNA) where: Base-Base interactions energy: -461.248 where: short stacking energy: -177.953 Base-Backbone interact. energy: -0.004 local terms energy: -151.360729 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -619.289992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.289992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.657410 (E_RNA) where: Base-Base interactions energy: -463.827 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.001 local terms energy: -155.830243 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.686 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: 427 Temperature: 1.200000 Total energy: -588.390219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.390219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917040 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.000 local terms energy: -147.151845 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -546.485842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.670537 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -158.128 Base-Backbone interact. energy: 2.053 local terms energy: -133.795713 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -582.132100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237610 (E_RNA) where: Base-Base interactions energy: -451.273 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.001 local terms energy: -130.963825 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -518.431250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.431250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699983 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -152.871 Base-Backbone interact. energy: 0.389 local terms energy: -120.974776 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 4.269 (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: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -640.515130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.515130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.722092 (E_RNA) where: Base-Base interactions energy: -475.121 where: short stacking energy: -180.414 Base-Backbone interact. energy: -0.002 local terms energy: -165.598799 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -48.924 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: 428 Temperature: 0.950000 Total energy: -624.770185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.770185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.953501 (E_RNA) where: Base-Base interactions energy: -468.696 where: short stacking energy: -183.949 Base-Backbone interact. energy: -0.004 local terms energy: -157.383469 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -635.101378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.101378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.295574 (E_RNA) where: Base-Base interactions energy: -455.049 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.001 local terms energy: -180.245266 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -52.091 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: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -627.774466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.774466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.053973 (E_RNA) where: Base-Base interactions energy: -477.534 where: short stacking energy: -184.044 Base-Backbone interact. energy: -0.003 local terms energy: -150.516325 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.015 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: 428 Temperature: 1.100000 Total energy: -601.487712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.487712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926705 (E_RNA) where: Base-Base interactions energy: -451.388 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.003 local terms energy: -150.535815 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.317 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: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -613.731543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.731543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.470221 (E_RNA) where: Base-Base interactions energy: -462.465 where: short stacking energy: -182.940 Base-Backbone interact. energy: -0.001 local terms energy: -152.003919 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.854 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: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -592.485207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.485207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906427 (E_RNA) where: Base-Base interactions energy: -450.793 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.002 local terms energy: -143.532821 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -538.020789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401764 (E_RNA) where: Base-Base interactions energy: -407.495 where: short stacking energy: -148.786 Base-Backbone interact. energy: 0.093 local terms energy: -132.999694 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 2.381 (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: 428 Temperature: 1.300000 Total energy: -589.644927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.895765 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.642 local terms energy: -146.702456 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -518.082116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.082116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.002506 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -145.868 Base-Backbone interact. energy: 3.749 local terms energy: -121.100153 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -35.337 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: 429 Temperature: 0.900000 Total energy: -644.865749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.865749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.948502 (E_RNA) where: Base-Base interactions energy: -478.516 where: short stacking energy: -182.779 Base-Backbone interact. energy: -0.000 local terms energy: -166.432711 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.355 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -634.560264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.560264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.688720 (E_RNA) where: Base-Base interactions energy: -473.205 where: short stacking energy: -181.185 Base-Backbone interact. energy: -0.043 local terms energy: -162.007939 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.128 (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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -621.959537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.959537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.240146 (E_RNA) where: Base-Base interactions energy: -464.183 where: short stacking energy: -178.015 Base-Backbone interact. energy: -0.608 local terms energy: -158.357781 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -626.686343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.686343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.087995 (E_RNA) where: Base-Base interactions energy: -463.788 where: short stacking energy: -177.185 Base-Backbone interact. energy: -0.067 local terms energy: -163.233826 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -610.124687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268103 (E_RNA) where: Base-Base interactions energy: -461.819 where: short stacking energy: -178.115 Base-Backbone interact. energy: -0.005 local terms energy: -148.444062 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.985 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -604.051485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.051485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506756 (E_RNA) where: Base-Base interactions energy: -452.607 where: short stacking energy: -175.180 Base-Backbone interact. energy: -0.575 local terms energy: -151.324577 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.747 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -603.630505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794464 (E_RNA) where: Base-Base interactions energy: -463.950 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.043 local terms energy: -140.264603 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -592.968039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409711 (E_RNA) where: Base-Base interactions energy: -446.888 where: short stacking energy: -174.750 Base-Backbone interact. energy: -0.001 local terms energy: -146.520192 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -47.728 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -538.075181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.795563 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -155.619 Base-Backbone interact. energy: 2.687 local terms energy: -125.835696 where: bonds (distance) C4'-P energy: -8.427 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -40.432 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: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -534.149686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.008902 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -152.767 Base-Backbone interact. energy: 1.908 local terms energy: -129.646889 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -644.007187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.007187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.221205 (E_RNA) where: Base-Base interactions energy: -473.753 where: short stacking energy: -185.037 Base-Backbone interact. energy: -0.010 local terms energy: -170.788276 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -636.889054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.889054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.282584 (E_RNA) where: Base-Base interactions energy: -472.727 where: short stacking energy: -178.548 Base-Backbone interact. energy: -0.082 local terms energy: -164.473000 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -642.250353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.250353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.278012 (E_RNA) where: Base-Base interactions energy: -476.470 where: short stacking energy: -185.468 Base-Backbone interact. energy: -0.001 local terms energy: -165.807033 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.299 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -621.126506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.126506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.464380 (E_RNA) where: Base-Base interactions energy: -467.123 where: short stacking energy: -179.207 Base-Backbone interact. energy: -0.000 local terms energy: -156.266959 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -608.759329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.759329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.219299 (E_RNA) where: Base-Base interactions energy: -457.765 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.166 local terms energy: -151.288372 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -614.176707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.176707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.446455 (E_RNA) where: Base-Base interactions energy: -464.101 where: short stacking energy: -174.496 Base-Backbone interact. energy: -0.575 local terms energy: -149.770530 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -48.795 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -601.056448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301297 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.001 local terms energy: -151.057050 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -589.521387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509434 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.622 local terms energy: -147.942221 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -537.809863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.809863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.376923 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.547 local terms energy: -121.295155 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -533.904742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.904742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.607359 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -148.048 Base-Backbone interact. energy: 0.599 local terms energy: -132.020139 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 3.703 (S_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: 431 Temperature: 0.900000 Total energy: -638.996248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.996248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.289498 (E_RNA) where: Base-Base interactions energy: -469.122 where: short stacking energy: -180.827 Base-Backbone interact. energy: -0.001 local terms energy: -170.624632 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -630.727007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.727007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.006859 (E_RNA) where: Base-Base interactions energy: -468.030 where: short stacking energy: -179.301 Base-Backbone interact. energy: -0.002 local terms energy: -162.975015 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.153 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -633.600519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.600519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.943144 (E_RNA) where: Base-Base interactions energy: -471.061 where: short stacking energy: -181.214 Base-Backbone interact. energy: -0.001 local terms energy: -162.880987 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.317 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -615.008130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.008130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.075837 (E_RNA) where: Base-Base interactions energy: -457.938 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.272 local terms energy: -156.865873 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -619.252263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.252263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.469453 (E_RNA) where: Base-Base interactions energy: -467.103 where: short stacking energy: -182.736 Base-Backbone interact. energy: -0.589 local terms energy: -152.363562 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -602.305528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.305528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460901 (E_RNA) where: Base-Base interactions energy: -460.843 where: short stacking energy: -182.422 Base-Backbone interact. energy: -0.042 local terms energy: -145.286608 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -617.889520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.889520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.132464 (E_RNA) where: Base-Base interactions energy: -456.962 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.003 local terms energy: -161.168292 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -601.021105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.021105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260335 (E_RNA) where: Base-Base interactions energy: -450.086 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.001 local terms energy: -151.173689 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -543.557106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138911 (E_RNA) where: Base-Base interactions energy: -410.888 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.165 local terms energy: -133.086530 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -39.120 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: 431 Temperature: 1.350000 Total energy: -530.424683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.941878 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -147.901 Base-Backbone interact. energy: 4.197 local terms energy: -148.026565 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -643.751334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.751334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.881792 (E_RNA) where: Base-Base interactions energy: -477.555 where: short stacking energy: -184.668 Base-Backbone interact. energy: -0.001 local terms energy: -167.054605 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -640.944989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.944989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.100359 (E_RNA) where: Base-Base interactions energy: -479.023 where: short stacking energy: -183.758 Base-Backbone interact. energy: -0.279 local terms energy: -163.035921 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -629.759460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.759460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.941466 (E_RNA) where: Base-Base interactions energy: -469.133 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.518 local terms energy: -160.290694 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -631.017468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.017468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.200578 (E_RNA) where: Base-Base interactions energy: -472.593 where: short stacking energy: -180.845 Base-Backbone interact. energy: -0.123 local terms energy: -158.484369 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.813 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -624.907988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.907988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.121837 (E_RNA) where: Base-Base interactions energy: -465.809 where: short stacking energy: -181.587 Base-Backbone interact. energy: -0.534 local terms energy: -158.778744 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -619.080518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.080518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.256044 (E_RNA) where: Base-Base interactions energy: -457.850 where: short stacking energy: -176.952 Base-Backbone interact. energy: -1.400 local terms energy: -160.006172 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -598.760309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225312 (E_RNA) where: Base-Base interactions energy: -458.654 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.003 local terms energy: -140.568151 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -592.099910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482029 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.335 local terms energy: -145.241420 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -543.495957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548536 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.253 local terms energy: -133.477921 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -526.020701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.020701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.304118 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.126 local terms energy: -120.066734 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -644.564841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.564841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.030306 (E_RNA) where: Base-Base interactions energy: -476.244 where: short stacking energy: -189.355 Base-Backbone interact. energy: -0.075 local terms energy: -169.033214 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -633.833429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.833429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.914689 (E_RNA) where: Base-Base interactions energy: -472.651 where: short stacking energy: -183.333 Base-Backbone interact. energy: -0.006 local terms energy: -161.257116 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -627.248616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.248616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.843370 (E_RNA) where: Base-Base interactions energy: -472.194 where: short stacking energy: -187.119 Base-Backbone interact. energy: -0.294 local terms energy: -156.179860 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -623.786680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.786680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.882587 (E_RNA) where: Base-Base interactions energy: -463.034 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.163 local terms energy: -160.685945 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -621.956331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.956331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134229 (E_RNA) where: Base-Base interactions energy: -468.047 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.002 local terms energy: -154.085589 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -50.412 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -617.327965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.327965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.477384 (E_RNA) where: Base-Base interactions energy: -454.729 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.001 local terms energy: -162.747889 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -621.509013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.509013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.120006 (E_RNA) where: Base-Base interactions energy: -463.837 where: short stacking energy: -180.882 Base-Backbone interact. energy: -0.000 local terms energy: -158.282682 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -602.034244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163480 (E_RNA) where: Base-Base interactions energy: -457.538 where: short stacking energy: -176.933 Base-Backbone interact. energy: -0.267 local terms energy: -144.358681 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -50.037 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -534.984054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.984054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.532313 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -150.460 Base-Backbone interact. energy: 2.490 local terms energy: -128.621302 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -531.271867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.271867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.357188 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -151.678 Base-Backbone interact. energy: 1.175 local terms energy: -131.748991 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -39.266 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -646.346061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.346061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.515015 (E_RNA) where: Base-Base interactions energy: -478.831 where: short stacking energy: -185.355 Base-Backbone interact. energy: -0.122 local terms energy: -167.665491 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -637.098466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.098466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.146824 (E_RNA) where: Base-Base interactions energy: -477.072 where: short stacking energy: -186.235 Base-Backbone interact. energy: -0.323 local terms energy: -159.751108 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -628.673695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.673695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.948007 (E_RNA) where: Base-Base interactions energy: -471.565 where: short stacking energy: -180.165 Base-Backbone interact. energy: -0.002 local terms energy: -157.381326 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -622.630481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.630481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.713790 (E_RNA) where: Base-Base interactions energy: -472.115 where: short stacking energy: -186.878 Base-Backbone interact. energy: -0.244 local terms energy: -153.433016 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -617.683732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.683732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.153889 (E_RNA) where: Base-Base interactions energy: -462.425 where: short stacking energy: -179.065 Base-Backbone interact. energy: -0.041 local terms energy: -155.687286 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -50.490 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: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -605.335893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.335893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.406783 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.013 local terms energy: -156.691686 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -51.981 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -594.157217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.340177 (E_RNA) where: Base-Base interactions energy: -454.440 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.003 local terms energy: -140.360890 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -602.609923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740774 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.001 local terms energy: -153.509251 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -553.409323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954141 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -165.869 Base-Backbone interact. energy: 1.966 local terms energy: -123.935049 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -529.610955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.610955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.707586 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.532 local terms energy: -142.708342 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -647.322569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.322569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.629069 (E_RNA) where: Base-Base interactions energy: -478.705 where: short stacking energy: -186.211 Base-Backbone interact. energy: -0.490 local terms energy: -168.433761 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -631.558836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.558836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.810240 (E_RNA) where: Base-Base interactions energy: -467.573 where: short stacking energy: -178.217 Base-Backbone interact. energy: -0.312 local terms energy: -163.925151 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.883 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -632.496255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.496255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.686583 (E_RNA) where: Base-Base interactions energy: -465.130 where: short stacking energy: -175.372 Base-Backbone interact. energy: -0.122 local terms energy: -167.434354 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -50.576 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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -616.552888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.552888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.326127 (E_RNA) where: Base-Base interactions energy: -466.817 where: short stacking energy: -184.293 Base-Backbone interact. energy: -0.009 local terms energy: -150.499771 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -618.476386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.476386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.905374 (E_RNA) where: Base-Base interactions energy: -461.620 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.041 local terms energy: -157.638294 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -608.955184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.955184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132452 (E_RNA) where: Base-Base interactions energy: -456.496 where: short stacking energy: -179.113 Base-Backbone interact. energy: -0.001 local terms energy: -153.239357 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -606.135682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.135682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696670 (E_RNA) where: Base-Base interactions energy: -455.324 where: short stacking energy: -180.589 Base-Backbone interact. energy: -0.241 local terms energy: -151.132188 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -605.624528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.624528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030102 (E_RNA) where: Base-Base interactions energy: -454.871 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.002 local terms energy: -151.161671 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -546.622557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.622557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.020840 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -158.196 Base-Backbone interact. energy: 7.211 local terms energy: -133.601706 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -525.046670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.046670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.383773 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.555 local terms energy: -126.592480 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -647.388859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.388859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.491232 (E_RNA) where: Base-Base interactions energy: -477.914 where: short stacking energy: -185.949 Base-Backbone interact. energy: -0.041 local terms energy: -169.535912 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -633.066587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.066587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.404175 (E_RNA) where: Base-Base interactions energy: -472.757 where: short stacking energy: -179.119 Base-Backbone interact. energy: -0.785 local terms energy: -159.862217 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.500 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -637.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.722787 (E_RNA) where: Base-Base interactions energy: -477.176 where: short stacking energy: -184.274 Base-Backbone interact. energy: -0.452 local terms energy: -160.095114 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -52.266 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -623.814914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.814914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.983766 (E_RNA) where: Base-Base interactions energy: -459.906 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.004 local terms energy: -164.073313 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -625.775916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.775916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.922853 (E_RNA) where: Base-Base interactions energy: -465.888 where: short stacking energy: -183.406 Base-Backbone interact. energy: -0.156 local terms energy: -159.878564 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.940 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: 436 Temperature: 1.150000 Total energy: -621.353580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.353580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.520875 (E_RNA) where: Base-Base interactions energy: -465.931 where: short stacking energy: -177.665 Base-Backbone interact. energy: -0.867 local terms energy: -154.723223 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -606.778922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.778922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104318 (E_RNA) where: Base-Base interactions energy: -449.665 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.486 local terms energy: -156.952993 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -592.394590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948088 (E_RNA) where: Base-Base interactions energy: -449.560 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.048 local terms energy: -143.340670 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -47.406 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -545.013405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759404 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -150.476 Base-Backbone interact. energy: 4.248 local terms energy: -133.227935 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -39.003 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -529.004929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.004929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590833 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.193 local terms energy: -126.412193 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -646.598093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.598093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.678727 (E_RNA) where: Base-Base interactions energy: -485.428 where: short stacking energy: -185.018 Base-Backbone interact. energy: -0.000 local terms energy: -162.063364 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -638.744147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.744147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.899283 (E_RNA) where: Base-Base interactions energy: -474.124 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.157 local terms energy: -164.618405 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -631.286130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.286130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.428571 (E_RNA) where: Base-Base interactions energy: -478.818 where: short stacking energy: -186.387 Base-Backbone interact. energy: -0.002 local terms energy: -152.608781 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -625.716450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.716450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.110178 (E_RNA) where: Base-Base interactions energy: -459.309 where: short stacking energy: -177.935 Base-Backbone interact. energy: -0.383 local terms energy: -166.530351 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -621.565210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.565210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.042112 (E_RNA) where: Base-Base interactions energy: -461.933 where: short stacking energy: -181.519 Base-Backbone interact. energy: -0.008 local terms energy: -160.101747 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -616.176876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.176876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248308 (E_RNA) where: Base-Base interactions energy: -463.994 where: short stacking energy: -180.992 Base-Backbone interact. energy: -0.157 local terms energy: -152.097672 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.985 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -608.466049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663950 (E_RNA) where: Base-Base interactions energy: -459.951 where: short stacking energy: -175.188 Base-Backbone interact. energy: -0.238 local terms energy: -148.474370 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.754 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -584.020854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.527504 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.293 local terms energy: -132.488927 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -45.955 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: 437 Temperature: 1.300000 Total energy: -541.714691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.714691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.706183 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -152.292 Base-Backbone interact. energy: 1.422 local terms energy: -134.386532 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -532.220403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.220403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.318937 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.128 local terms energy: -141.507639 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -644.117255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.117255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.192561 (E_RNA) where: Base-Base interactions energy: -473.969 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.004 local terms energy: -170.219503 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.658 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: 438 Temperature: 0.950000 Total energy: -636.904607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.904607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.063707 (E_RNA) where: Base-Base interactions energy: -473.074 where: short stacking energy: -183.319 Base-Backbone interact. energy: -0.046 local terms energy: -163.944110 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -50.405 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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -637.515913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.515913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.709801 (E_RNA) where: Base-Base interactions energy: -465.702 where: short stacking energy: -181.823 Base-Backbone interact. energy: -0.000 local terms energy: -173.314317 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -621.344124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.344124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.477680 (E_RNA) where: Base-Base interactions energy: -461.224 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.021 local terms energy: -160.233590 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -608.893657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.893657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156798 (E_RNA) where: Base-Base interactions energy: -455.433 where: short stacking energy: -176.002 Base-Backbone interact. energy: -0.289 local terms energy: -153.434766 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.491 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -606.976927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.976927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.298312 (E_RNA) where: Base-Base interactions energy: -460.447 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.157 local terms energy: -146.694385 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -590.801949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610453 (E_RNA) where: Base-Base interactions energy: -447.496 where: short stacking energy: -177.205 Base-Backbone interact. energy: -0.003 local terms energy: -144.111732 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -595.503495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.894018 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.574 local terms energy: -151.197800 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -542.447214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.447214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.471310 (E_RNA) where: Base-Base interactions energy: -411.005 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.113 local terms energy: -135.353504 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -40.990 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: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -520.809084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.809084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.518973 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -150.287 Base-Backbone interact. energy: 3.249 local terms energy: -122.766888 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -652.636821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.636821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.744430 (E_RNA) where: Base-Base interactions energy: -480.400 where: short stacking energy: -188.359 Base-Backbone interact. energy: -0.122 local terms energy: -172.222194 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -639.651801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.651801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.696029 (E_RNA) where: Base-Base interactions energy: -474.454 where: short stacking energy: -185.136 Base-Backbone interact. energy: -0.000 local terms energy: -165.241943 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -625.933621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.933621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.258239 (E_RNA) where: Base-Base interactions energy: -464.515 where: short stacking energy: -181.894 Base-Backbone interact. energy: -0.003 local terms energy: -161.740299 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.801 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: 439 Temperature: 1.050000 Total energy: -624.172279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.172279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.851132 (E_RNA) where: Base-Base interactions energy: -459.951 where: short stacking energy: -179.508 Base-Backbone interact. energy: -0.001 local terms energy: -164.898952 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -617.341012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.341012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.559551 (E_RNA) where: Base-Base interactions energy: -465.437 where: short stacking energy: -182.428 Base-Backbone interact. energy: -0.129 local terms energy: -151.993733 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.513 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: 439 Temperature: 1.150000 Total energy: -608.494292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.211172 (E_RNA) where: Base-Base interactions energy: -456.451 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.001 local terms energy: -152.759382 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -608.028202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872560 (E_RNA) where: Base-Base interactions energy: -453.588 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.292 local terms energy: -154.992488 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -600.794950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.054187 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.787 local terms energy: -152.682699 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -525.609295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.273850 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -143.829 Base-Backbone interact. energy: 0.473 local terms energy: -126.920633 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -38.349 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -523.998593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.998593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.013750 (E_RNA) where: Base-Base interactions energy: -399.666 where: short stacking energy: -147.389 Base-Backbone interact. energy: 4.089 local terms energy: -133.436472 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -646.462616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.462616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.739152 (E_RNA) where: Base-Base interactions energy: -474.742 where: short stacking energy: -182.992 Base-Backbone interact. energy: -0.003 local terms energy: -171.994428 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -52.190 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: 440 Temperature: 0.950000 Total energy: -639.697144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.697144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.787339 (E_RNA) where: Base-Base interactions energy: -485.533 where: short stacking energy: -185.634 Base-Backbone interact. energy: -0.286 local terms energy: -153.968181 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -52.168 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -633.695728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.695728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.736112 (E_RNA) where: Base-Base interactions energy: -467.477 where: short stacking energy: -179.814 Base-Backbone interact. energy: 0.488 local terms energy: -166.746710 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -627.092522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.092522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.521055 (E_RNA) where: Base-Base interactions energy: -464.382 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.004 local terms energy: -163.135379 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -619.317380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.317380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.509368 (E_RNA) where: Base-Base interactions energy: -460.601 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.002 local terms energy: -158.906977 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.809 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -617.564646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.564646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.269469 (E_RNA) where: Base-Base interactions energy: -461.606 where: short stacking energy: -180.598 Base-Backbone interact. energy: -0.002 local terms energy: -157.885856 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -608.831079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.831079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.024191 (E_RNA) where: Base-Base interactions energy: -457.014 where: short stacking energy: -177.647 Base-Backbone interact. energy: -0.001 local terms energy: -152.009808 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.417 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -597.936431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329874 (E_RNA) where: Base-Base interactions energy: -451.174 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.002 local terms energy: -147.153625 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -525.515917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.515917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354631 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -153.316 Base-Backbone interact. energy: 3.222 local terms energy: -124.851838 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -521.865758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.865758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.249106 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -146.715 Base-Backbone interact. energy: -1.163 local terms energy: -132.152790 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -642.385775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.385775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.599302 (E_RNA) where: Base-Base interactions energy: -473.376 where: short stacking energy: -184.035 Base-Backbone interact. energy: -0.041 local terms energy: -169.182236 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -633.255595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.255595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.527507 (E_RNA) where: Base-Base interactions energy: -477.361 where: short stacking energy: -186.484 Base-Backbone interact. energy: -0.001 local terms energy: -156.165018 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -46.934 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: 441 Temperature: 1.000000 Total energy: -632.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.837179 (E_RNA) where: Base-Base interactions energy: -478.828 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.156 local terms energy: -153.853225 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.568 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: 441 Temperature: 1.050000 Total energy: -618.165062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.165062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.432944 (E_RNA) where: Base-Base interactions energy: -461.464 where: short stacking energy: -176.472 Base-Backbone interact. energy: -0.002 local terms energy: -157.252816 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -603.034716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404495 (E_RNA) where: Base-Base interactions energy: -457.935 where: short stacking energy: -176.094 Base-Backbone interact. energy: -0.012 local terms energy: -145.457506 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.407 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: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -615.444471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.444471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.639752 (E_RNA) where: Base-Base interactions energy: -454.938 where: short stacking energy: -177.524 Base-Backbone interact. energy: -0.001 local terms energy: -160.700969 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -606.646452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.041545 (E_RNA) where: Base-Base interactions energy: -459.521 where: short stacking energy: -178.139 Base-Backbone interact. energy: -0.244 local terms energy: -148.569995 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -602.220358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.649296 (E_RNA) where: Base-Base interactions energy: -445.957 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.586 local terms energy: -156.107020 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -48.607 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -531.744685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.744685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.565941 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -151.846 Base-Backbone interact. energy: 0.012 local terms energy: -131.783416 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.269 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -515.467204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.407405 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.252 local terms energy: -130.765209 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 3.940 (S_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: 442 Temperature: 0.900000 Total energy: -642.468240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.468240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.730416 (E_RNA) where: Base-Base interactions energy: -481.700 where: short stacking energy: -187.718 Base-Backbone interact. energy: -0.000 local terms energy: -161.029668 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -647.650864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.650864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.874789 (E_RNA) where: Base-Base interactions energy: -471.662 where: short stacking energy: -184.331 Base-Backbone interact. energy: -0.290 local terms energy: -175.922822 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -630.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.442406 (E_RNA) where: Base-Base interactions energy: -472.494 where: short stacking energy: -181.138 Base-Backbone interact. energy: -0.148 local terms energy: -157.800282 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -623.204231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.204231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.349234 (E_RNA) where: Base-Base interactions energy: -462.302 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.000 local terms energy: -161.047376 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.261 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -617.114159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.114159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.310568 (E_RNA) where: Base-Base interactions energy: -469.915 where: short stacking energy: -179.807 Base-Backbone interact. energy: -0.240 local terms energy: -147.438465 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -609.251010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.251010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355960 (E_RNA) where: Base-Base interactions energy: -460.983 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.331 local terms energy: -148.042642 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.082 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -593.232531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519841 (E_RNA) where: Base-Base interactions energy: -448.433 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.004 local terms energy: -145.082657 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -50.610 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: 442 Temperature: 1.250000 Total energy: -594.087496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753526 (E_RNA) where: Base-Base interactions energy: -446.911 where: short stacking energy: -176.095 Base-Backbone interact. energy: -0.007 local terms energy: -151.220605 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -531.599192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.599192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312270 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.585 local terms energy: -132.302519 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -534.371874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.371874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.094138 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -156.987 Base-Backbone interact. energy: 3.687 local terms energy: -125.773022 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -35.686 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -644.025833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.025833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.236420 (E_RNA) where: Base-Base interactions energy: -479.461 where: short stacking energy: -185.015 Base-Backbone interact. energy: -0.042 local terms energy: -164.733532 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.176 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -638.268222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.302741 (E_RNA) where: Base-Base interactions energy: -477.991 where: short stacking energy: -185.897 Base-Backbone interact. energy: -0.003 local terms energy: -160.309214 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -628.363398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.363398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.642704 (E_RNA) where: Base-Base interactions energy: -464.167 where: short stacking energy: -180.483 Base-Backbone interact. energy: -0.122 local terms energy: -164.353105 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.228 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -624.049885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.049885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.255192 (E_RNA) where: Base-Base interactions energy: -459.434 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.000 local terms energy: -164.821276 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -618.477086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.477086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.702351 (E_RNA) where: Base-Base interactions energy: -462.679 where: short stacking energy: -179.394 Base-Backbone interact. energy: -0.608 local terms energy: -155.654774 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -605.454722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.892774 (E_RNA) where: Base-Base interactions energy: -454.160 where: short stacking energy: -175.584 Base-Backbone interact. energy: -0.125 local terms energy: -151.608169 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -611.909732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.198912 (E_RNA) where: Base-Base interactions energy: -461.403 where: short stacking energy: -176.103 Base-Backbone interact. energy: -0.000 local terms energy: -150.795597 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.303 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: 443 Temperature: 1.250000 Total energy: -606.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.040838 (E_RNA) where: Base-Base interactions energy: -456.814 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.002 local terms energy: -153.540928 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -525.983779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.983779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.601755 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -156.727 Base-Backbone interact. energy: -1.789 local terms energy: -134.630798 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -548.379150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999817 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -160.844 Base-Backbone interact. energy: 4.217 local terms energy: -128.974999 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -649.398724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.398724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.773718 (E_RNA) where: Base-Base interactions energy: -480.127 where: short stacking energy: -186.058 Base-Backbone interact. energy: -0.280 local terms energy: -169.367018 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -644.509022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.509022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.622191 (E_RNA) where: Base-Base interactions energy: -479.031 where: short stacking energy: -184.880 Base-Backbone interact. energy: -0.003 local terms energy: -165.588398 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -50.929 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -636.143083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.143083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.353240 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -185.582 Base-Backbone interact. energy: -0.041 local terms energy: -162.683629 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.848 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: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -628.666734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.666734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.731965 (E_RNA) where: Base-Base interactions energy: -470.415 where: short stacking energy: -186.290 Base-Backbone interact. energy: -0.041 local terms energy: -158.275347 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -50.330 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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -611.514898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.514898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.816590 (E_RNA) where: Base-Base interactions energy: -459.368 where: short stacking energy: -180.846 Base-Backbone interact. energy: -0.413 local terms energy: -152.035911 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.589 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -607.660674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.660674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880333 (E_RNA) where: Base-Base interactions energy: -451.984 where: short stacking energy: -176.841 Base-Backbone interact. energy: -0.076 local terms energy: -156.679040 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -609.415156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.415156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607493 (E_RNA) where: Base-Base interactions energy: -456.998 where: short stacking energy: -176.124 Base-Backbone interact. energy: -0.003 local terms energy: -152.606745 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.386 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -592.393264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.393264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662852 (E_RNA) where: Base-Base interactions energy: -448.466 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.001 local terms energy: -144.196295 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.544 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -532.203606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370461 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -151.437 Base-Backbone interact. energy: 0.105 local terms energy: -127.148118 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 4.167 (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: 444 Temperature: 1.350000 Total energy: -521.060293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.811491 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -148.441 Base-Backbone interact. energy: 1.498 local terms energy: -128.726174 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 5.751 (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: 445 Temperature: 0.900000 Total energy: -636.772827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.772827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.836653 (E_RNA) where: Base-Base interactions energy: -483.393 where: short stacking energy: -186.201 Base-Backbone interact. energy: -0.166 local terms energy: -154.308826 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -641.572300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.572300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.639235 (E_RNA) where: Base-Base interactions energy: -470.352 where: short stacking energy: -179.591 Base-Backbone interact. energy: -0.000 local terms energy: -171.296796 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.067 (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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -632.890546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.890546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.969359 (E_RNA) where: Base-Base interactions energy: -469.253 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.863 local terms energy: -162.852728 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -625.323217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.323217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.491142 (E_RNA) where: Base-Base interactions energy: -477.893 where: short stacking energy: -180.972 Base-Backbone interact. energy: -0.239 local terms energy: -147.359769 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.554 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -619.556680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.556680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.626873 (E_RNA) where: Base-Base interactions energy: -463.283 where: short stacking energy: -179.875 Base-Backbone interact. energy: 0.103 local terms energy: -156.447026 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.252 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -597.025201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229382 (E_RNA) where: Base-Base interactions energy: -452.181 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.002 local terms energy: -145.047087 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -50.249 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -604.523937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.782034 (E_RNA) where: Base-Base interactions energy: -452.558 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.216 local terms energy: -153.230697 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -602.958077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.255683 (E_RNA) where: Base-Base interactions energy: -459.840 where: short stacking energy: -179.181 Base-Backbone interact. energy: -0.001 local terms energy: -143.414782 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -547.971083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161842 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.379 local terms energy: -144.446447 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -41.154 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: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -526.381562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.381562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466754 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -147.296 Base-Backbone interact. energy: 4.503 local terms energy: -130.695516 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -43.081 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -652.672357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.672357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.812961 (E_RNA) where: Base-Base interactions energy: -485.091 where: short stacking energy: -185.160 Base-Backbone interact. energy: -0.001 local terms energy: -168.690127 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -631.425267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.425267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.747025 (E_RNA) where: Base-Base interactions energy: -471.526 where: short stacking energy: -182.551 Base-Backbone interact. energy: -0.123 local terms energy: -161.517466 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -625.589591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.589591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.057761 (E_RNA) where: Base-Base interactions energy: -469.775 where: short stacking energy: -182.693 Base-Backbone interact. energy: -1.205 local terms energy: -155.078512 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.333 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: 446 Temperature: 1.050000 Total energy: -631.285135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.373197 (E_RNA) where: Base-Base interactions energy: -474.821 where: short stacking energy: -180.429 Base-Backbone interact. energy: -0.000 local terms energy: -156.552114 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -47.756 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: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -617.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.826552 (E_RNA) where: Base-Base interactions energy: -460.152 where: short stacking energy: -177.531 Base-Backbone interact. energy: -0.239 local terms energy: -157.435725 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -611.069773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.069773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.157318 (E_RNA) where: Base-Base interactions energy: -464.220 where: short stacking energy: -181.213 Base-Backbone interact. energy: 0.593 local terms energy: -147.530258 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -603.908037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520160 (E_RNA) where: Base-Base interactions energy: -455.570 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.001 local terms energy: -149.536608 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -599.874703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077453 (E_RNA) where: Base-Base interactions energy: -468.247 where: short stacking energy: -177.042 Base-Backbone interact. energy: -0.002 local terms energy: -131.972016 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -530.135429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.135429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537664 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -151.560 Base-Backbone interact. energy: 0.861 local terms energy: -130.463636 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -36.692 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -520.936629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.936629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.275032 (E_RNA) where: Base-Base interactions energy: -386.116 where: short stacking energy: -146.228 Base-Backbone interact. energy: 0.092 local terms energy: -136.251201 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -38.338 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -641.366959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.366959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.783478 (E_RNA) where: Base-Base interactions energy: -472.917 where: short stacking energy: -181.327 Base-Backbone interact. energy: -0.577 local terms energy: -168.292259 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -634.112611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.112611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.392179 (E_RNA) where: Base-Base interactions energy: -475.147 where: short stacking energy: -186.680 Base-Backbone interact. energy: -0.001 local terms energy: -159.243634 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -623.739928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.739928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.866872 (E_RNA) where: Base-Base interactions energy: -459.826 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.004 local terms energy: -164.036741 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -626.874839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.874839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.934968 (E_RNA) where: Base-Base interactions energy: -471.179 where: short stacking energy: -185.111 Base-Backbone interact. energy: -0.002 local terms energy: -156.485599 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -608.435388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.435388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815898 (E_RNA) where: Base-Base interactions energy: -455.740 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.157 local terms energy: -152.918656 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -47.908 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -603.550151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980550 (E_RNA) where: Base-Base interactions energy: -460.080 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.218 local terms energy: -146.565285 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -607.619194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694454 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.013 local terms energy: -161.270082 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.560 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -588.315466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517867 (E_RNA) where: Base-Base interactions energy: -454.573 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.283 local terms energy: -133.661563 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -43.791 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -544.858708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.858708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.405414 (E_RNA) where: Base-Base interactions energy: -412.834 where: short stacking energy: -147.672 Base-Backbone interact. energy: 1.778 local terms energy: -134.349485 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -539.702025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.702025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.220570 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -163.267 Base-Backbone interact. energy: 0.252 local terms energy: -121.455218 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -646.404464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.404464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.549234 (E_RNA) where: Base-Base interactions energy: -474.656 where: short stacking energy: -181.665 Base-Backbone interact. energy: -0.000 local terms energy: -171.892801 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.337 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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -634.101003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.101003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.427930 (E_RNA) where: Base-Base interactions energy: -475.658 where: short stacking energy: -186.800 Base-Backbone interact. energy: -0.002 local terms energy: -158.767960 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -632.585348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.585348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.771179 (E_RNA) where: Base-Base interactions energy: -470.661 where: short stacking energy: -177.532 Base-Backbone interact. energy: -0.450 local terms energy: -161.660327 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -621.215895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.215895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.541760 (E_RNA) where: Base-Base interactions energy: -465.733 where: short stacking energy: -176.564 Base-Backbone interact. energy: -0.011 local terms energy: -155.797128 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -617.812676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.812676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.565201 (E_RNA) where: Base-Base interactions energy: -460.088 where: short stacking energy: -177.323 Base-Backbone interact. energy: -0.042 local terms energy: -158.435864 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.010 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -605.021531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578730 (E_RNA) where: Base-Base interactions energy: -459.409 where: short stacking energy: -179.036 Base-Backbone interact. energy: -0.002 local terms energy: -146.665141 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -594.975800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.975800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084085 (E_RNA) where: Base-Base interactions energy: -449.858 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.100 local terms energy: -145.126679 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.298 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -595.746663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.746663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864152 (E_RNA) where: Base-Base interactions energy: -449.223 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.002 local terms energy: -146.638673 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -545.017631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.017631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856121 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.715 local terms energy: -134.333940 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -527.896199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.896199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.864664 (E_RNA) where: Base-Base interactions energy: -401.142 where: short stacking energy: -148.531 Base-Backbone interact. energy: 1.792 local terms energy: -129.514826 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -631.070086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.070086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.391177 (E_RNA) where: Base-Base interactions energy: -471.898 where: short stacking energy: -178.088 Base-Backbone interact. energy: -0.291 local terms energy: -159.202035 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -637.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.701517 (E_RNA) where: Base-Base interactions energy: -471.488 where: short stacking energy: -176.770 Base-Backbone interact. energy: -0.002 local terms energy: -166.211502 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -618.009695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.009695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.327407 (E_RNA) where: Base-Base interactions energy: -451.584 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.216 local terms energy: -166.527458 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -633.268753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.268753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.534846 (E_RNA) where: Base-Base interactions energy: -469.449 where: short stacking energy: -176.175 Base-Backbone interact. energy: -0.001 local terms energy: -164.085307 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -626.258410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.258410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.562502 (E_RNA) where: Base-Base interactions energy: -466.401 where: short stacking energy: -176.260 Base-Backbone interact. energy: -0.003 local terms energy: -160.158642 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -608.187631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.187631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.282236 (E_RNA) where: Base-Base interactions energy: -454.055 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.289 local terms energy: -153.998297 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.095 (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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -594.542481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856538 (E_RNA) where: Base-Base interactions energy: -454.915 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.055 local terms energy: -139.886452 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -597.987799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.121016 (E_RNA) where: Base-Base interactions energy: -454.982 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.002 local terms energy: -143.137109 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -546.727395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.168515 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -161.018 Base-Backbone interact. energy: 2.470 local terms energy: -136.436268 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -38.889 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: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -527.467378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.467378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.958724 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.549 local terms energy: -133.013383 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -39.930 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) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -634.454881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.454881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.699017 (E_RNA) where: Base-Base interactions energy: -466.167 where: short stacking energy: -185.661 Base-Backbone interact. energy: -0.368 local terms energy: -168.164150 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.211 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: 450 Temperature: 0.950000 Total energy: -637.207260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.207260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.241554 (E_RNA) where: Base-Base interactions energy: -476.323 where: short stacking energy: -185.906 Base-Backbone interact. energy: 1.941 local terms energy: -162.859259 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.122 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: 450 Temperature: 1.000000 Total energy: -624.630663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.630663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.984523 (E_RNA) where: Base-Base interactions energy: -462.918 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.007 local terms energy: -162.060056 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -50.687 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -632.258995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.258995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.432413 (E_RNA) where: Base-Base interactions energy: -471.688 where: short stacking energy: -185.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.743937 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.788 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: 450 Temperature: 1.100000 Total energy: -622.487629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.487629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.852884 (E_RNA) where: Base-Base interactions energy: -458.450 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.043 local terms energy: -164.360336 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -606.278981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.530164 (E_RNA) where: Base-Base interactions energy: -448.934 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.000 local terms energy: -160.041698 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -592.374706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.601772 (E_RNA) where: Base-Base interactions energy: -446.579 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.940 local terms energy: -145.082904 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -588.766064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.166761 (E_RNA) where: Base-Base interactions energy: -450.294 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.038 local terms energy: -138.834363 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -524.492880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683741 (E_RNA) where: Base-Base interactions energy: -396.866 where: short stacking energy: -145.627 Base-Backbone interact. energy: 0.790 local terms energy: -133.901448 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -509.781287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.781287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.523017 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.699 local terms energy: -119.859332 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -642.884216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.884216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.976225 (E_RNA) where: Base-Base interactions energy: -478.573 where: short stacking energy: -186.287 Base-Backbone interact. energy: -0.001 local terms energy: -165.130569 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -634.926922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.926922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.081728 (E_RNA) where: Base-Base interactions energy: -477.046 where: short stacking energy: -185.653 Base-Backbone interact. energy: -0.158 local terms energy: -157.877398 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -636.031387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.031387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.193855 (E_RNA) where: Base-Base interactions energy: -475.818 where: short stacking energy: -184.604 Base-Backbone interact. energy: -0.001 local terms energy: -160.374420 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -628.430303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.430303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.769267 (E_RNA) where: Base-Base interactions energy: -463.876 where: short stacking energy: -180.411 Base-Backbone interact. energy: -0.003 local terms energy: -164.889776 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -610.311670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.311670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.515956 (E_RNA) where: Base-Base interactions energy: -464.316 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.042 local terms energy: -146.158805 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -605.611097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662741 (E_RNA) where: Base-Base interactions energy: -457.208 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.001 local terms energy: -148.453729 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.475 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -603.002200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353025 (E_RNA) where: Base-Base interactions energy: -454.140 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.000 local terms energy: -149.213111 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -591.782837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107529 (E_RNA) where: Base-Base interactions energy: -454.767 where: short stacking energy: -178.626 Base-Backbone interact. energy: -0.300 local terms energy: -137.040621 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -532.018882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.611930 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.254 local terms energy: -130.668860 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -522.976692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.976692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.610775 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -142.662 Base-Backbone interact. energy: 0.199 local terms energy: -125.796924 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -637.024959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.024959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.135334 (E_RNA) where: Base-Base interactions energy: -476.680 where: short stacking energy: -181.072 Base-Backbone interact. energy: -0.001 local terms energy: -160.454226 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -47.205 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -627.627588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.627588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.919887 (E_RNA) where: Base-Base interactions energy: -464.787 where: short stacking energy: -181.777 Base-Backbone interact. energy: -0.000 local terms energy: -163.132898 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -628.724977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.724977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.985391 (E_RNA) where: Base-Base interactions energy: -465.436 where: short stacking energy: -180.377 Base-Backbone interact. energy: -0.157 local terms energy: -163.392348 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.994 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -618.241783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.241783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.451345 (E_RNA) where: Base-Base interactions energy: -464.039 where: short stacking energy: -176.384 Base-Backbone interact. energy: -0.044 local terms energy: -154.368377 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -623.887022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.887022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.917555 (E_RNA) where: Base-Base interactions energy: -469.705 where: short stacking energy: -184.035 Base-Backbone interact. energy: -0.001 local terms energy: -154.211020 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.080 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -606.504451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.788503 (E_RNA) where: Base-Base interactions energy: -455.625 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.213 local terms energy: -150.950713 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -601.172579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466703 (E_RNA) where: Base-Base interactions energy: -457.259 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.005 local terms energy: -144.208416 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -572.035989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401283 (E_RNA) where: Base-Base interactions energy: -447.211 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.118 local terms energy: -125.071605 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -543.548855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.980435 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -156.241 Base-Backbone interact. energy: 1.286 local terms energy: -134.826274 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -518.413392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.413392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798498 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -141.131 Base-Backbone interact. energy: 0.299 local terms energy: -137.804724 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -638.905280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.905280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.002373 (E_RNA) where: Base-Base interactions energy: -467.423 where: short stacking energy: -182.669 Base-Backbone interact. energy: -0.698 local terms energy: -170.881643 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -634.915309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.915309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.018399 (E_RNA) where: Base-Base interactions energy: -475.477 where: short stacking energy: -185.931 Base-Backbone interact. energy: -0.002 local terms energy: -159.540114 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -635.750078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.750078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.013688 (E_RNA) where: Base-Base interactions energy: -476.361 where: short stacking energy: -185.941 Base-Backbone interact. energy: -0.124 local terms energy: -159.528919 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -617.615482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.615482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.822185 (E_RNA) where: Base-Base interactions energy: -467.182 where: short stacking energy: -176.858 Base-Backbone interact. energy: -0.581 local terms energy: -150.059956 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -621.698935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.698935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.061200 (E_RNA) where: Base-Base interactions energy: -459.970 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.004 local terms energy: -162.086789 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.973 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -610.922163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.922163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.199021 (E_RNA) where: Base-Base interactions energy: -458.553 where: short stacking energy: -178.336 Base-Backbone interact. energy: -0.223 local terms energy: -152.422522 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -602.932254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366285 (E_RNA) where: Base-Base interactions energy: -460.518 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.003 local terms energy: -142.846132 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -584.076761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296377 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.148 local terms energy: -145.513884 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -543.544594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773101 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.991 local terms energy: -132.715307 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -525.409975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.409975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.012224 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -156.122 Base-Backbone interact. energy: 1.319 local terms energy: -105.440803 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -645.194142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.194142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.311921 (E_RNA) where: Base-Base interactions energy: -481.788 where: short stacking energy: -183.359 Base-Backbone interact. energy: -0.122 local terms energy: -163.401618 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.393 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -632.739702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.739702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.215252 (E_RNA) where: Base-Base interactions energy: -472.983 where: short stacking energy: -185.580 Base-Backbone interact. energy: -0.043 local terms energy: -160.311470 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -623.226295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.226295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.595030 (E_RNA) where: Base-Base interactions energy: -467.238 where: short stacking energy: -178.012 Base-Backbone interact. energy: -0.002 local terms energy: -156.354980 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -49.435 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -614.706448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.706448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.169167 (E_RNA) where: Base-Base interactions energy: -461.547 where: short stacking energy: -181.797 Base-Backbone interact. energy: -0.003 local terms energy: -153.618842 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.555 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -613.171268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.171268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.758559 (E_RNA) where: Base-Base interactions energy: -459.526 where: short stacking energy: -179.599 Base-Backbone interact. energy: -0.041 local terms energy: -154.191298 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -605.274831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.274831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715507 (E_RNA) where: Base-Base interactions energy: -449.545 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.378 local terms energy: -156.876723 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -611.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.954464 (E_RNA) where: Base-Base interactions energy: -461.490 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.041 local terms energy: -150.422908 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -47.623 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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -586.197460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.252594 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.003 local terms energy: -143.290749 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.077 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -538.654716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.654716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.491677 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -157.666 Base-Backbone interact. energy: 7.237 local terms energy: -127.729836 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -40.548 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: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -525.474895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.474895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782988 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -145.424 Base-Backbone interact. energy: 0.453 local terms energy: -129.799366 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -635.516255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.516255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.571343 (E_RNA) where: Base-Base interactions energy: -477.098 where: short stacking energy: -191.377 Base-Backbone interact. energy: -0.003 local terms energy: -158.470164 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.829 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -636.144081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.144081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.445409 (E_RNA) where: Base-Base interactions energy: -466.296 where: short stacking energy: -183.681 Base-Backbone interact. energy: -0.001 local terms energy: -170.148536 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.745 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: 455 Temperature: 1.000000 Total energy: -620.846015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.846015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.124036 (E_RNA) where: Base-Base interactions energy: -459.603 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.001 local terms energy: -161.520232 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -622.508895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.508895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.782539 (E_RNA) where: Base-Base interactions energy: -462.401 where: short stacking energy: -178.139 Base-Backbone interact. energy: -0.000 local terms energy: -160.381347 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -619.988879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.988879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.555979 (E_RNA) where: Base-Base interactions energy: -458.881 where: short stacking energy: -179.426 Base-Backbone interact. energy: -0.402 local terms energy: -161.273145 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -598.172912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.469288 (E_RNA) where: Base-Base interactions energy: -463.227 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.003 local terms energy: -135.239123 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -610.548384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.638179 (E_RNA) where: Base-Base interactions energy: -459.160 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.002 local terms energy: -151.476070 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -585.922502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630434 (E_RNA) where: Base-Base interactions energy: -451.597 where: short stacking energy: -177.570 Base-Backbone interact. energy: -0.004 local terms energy: -135.029292 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -47.803 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: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -546.629499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.629499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836219 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.665 local terms energy: -128.516373 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -537.665916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.665916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.929581 (E_RNA) where: Base-Base interactions energy: -409.965 where: short stacking energy: -154.095 Base-Backbone interact. energy: 2.559 local terms energy: -133.861961 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -637.746487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.746487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.859275 (E_RNA) where: Base-Base interactions energy: -473.734 where: short stacking energy: -182.129 Base-Backbone interact. energy: -0.253 local terms energy: -163.872625 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.455 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -631.734356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.734356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.964025 (E_RNA) where: Base-Base interactions energy: -471.888 where: short stacking energy: -182.844 Base-Backbone interact. energy: -0.731 local terms energy: -159.344934 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.118 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -639.280552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.280552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.520281 (E_RNA) where: Base-Base interactions energy: -472.407 where: short stacking energy: -180.085 Base-Backbone interact. energy: -0.001 local terms energy: -167.112289 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -611.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.594514 (E_RNA) where: Base-Base interactions energy: -454.161 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.041 local terms energy: -157.392101 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.090 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: 456 Temperature: 1.100000 Total energy: -600.299173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.299173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.604975 (E_RNA) where: Base-Base interactions energy: -458.863 where: short stacking energy: -182.606 Base-Backbone interact. energy: -0.001 local terms energy: -141.740698 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.006 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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -611.962415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.962415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.737252 (E_RNA) where: Base-Base interactions energy: -459.595 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.001 local terms energy: -153.141551 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -49.200 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -609.207668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.207668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.728059 (E_RNA) where: Base-Base interactions energy: -455.933 where: short stacking energy: -178.412 Base-Backbone interact. energy: -0.819 local terms energy: -154.230079 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -593.301447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.301447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607206 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -172.464 Base-Backbone interact. energy: -0.019 local terms energy: -151.334406 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -530.288467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962473 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.934 local terms energy: -126.875452 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -531.702306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.702306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.804924 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -149.424 Base-Backbone interact. energy: 2.576 local terms energy: -132.277083 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -636.806221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.806221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.976493 (E_RNA) where: Base-Base interactions energy: -475.841 where: short stacking energy: -184.393 Base-Backbone interact. energy: -0.524 local terms energy: -160.611585 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -647.082751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.082751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.611922 (E_RNA) where: Base-Base interactions energy: -479.875 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.000 local terms energy: -167.736607 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -631.746516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.746516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.897651 (E_RNA) where: Base-Base interactions energy: -479.732 where: short stacking energy: -185.253 Base-Backbone interact. energy: -0.001 local terms energy: -152.164740 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.544 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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -613.466723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718261 (E_RNA) where: Base-Base interactions energy: -463.375 where: short stacking energy: -181.836 Base-Backbone interact. energy: -0.042 local terms energy: -152.232791 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -614.744668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.744668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.178038 (E_RNA) where: Base-Base interactions energy: -453.014 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.002 local terms energy: -162.161906 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -614.445354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.743901 (E_RNA) where: Base-Base interactions energy: -462.641 where: short stacking energy: -176.641 Base-Backbone interact. energy: -0.575 local terms energy: -151.528357 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -601.952349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.223693 (E_RNA) where: Base-Base interactions energy: -452.914 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.157 local terms energy: -149.152855 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -591.395902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.571951 (E_RNA) where: Base-Base interactions energy: -455.652 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.006 local terms energy: -135.913855 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -49.713 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -520.777677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.777677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.722515 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -144.307 Base-Backbone interact. energy: -0.422 local terms energy: -124.925556 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -529.276646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.276646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.034465 (E_RNA) where: Base-Base interactions energy: -408.659 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.598 local terms energy: -122.777591 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -636.250397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.250397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.363702 (E_RNA) where: Base-Base interactions energy: -468.243 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.216 local terms energy: -167.905039 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -52.274 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -631.531129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.531129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.084801 (E_RNA) where: Base-Base interactions energy: -467.990 where: short stacking energy: -178.683 Base-Backbone interact. energy: -0.001 local terms energy: -164.093662 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.977 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -625.558133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.558133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.971537 (E_RNA) where: Base-Base interactions energy: -473.641 where: short stacking energy: -186.401 Base-Backbone interact. energy: -0.000 local terms energy: -152.329786 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -625.235181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.235181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.691590 (E_RNA) where: Base-Base interactions energy: -459.938 where: short stacking energy: -178.756 Base-Backbone interact. energy: -0.575 local terms energy: -165.549204 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -632.263404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.263404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.313316 (E_RNA) where: Base-Base interactions energy: -464.168 where: short stacking energy: -180.402 Base-Backbone interact. energy: -0.042 local terms energy: -168.103429 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -613.638161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.638161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.070294 (E_RNA) where: Base-Base interactions energy: -461.494 where: short stacking energy: -175.913 Base-Backbone interact. energy: -0.003 local terms energy: -152.573041 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -601.517743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567111 (E_RNA) where: Base-Base interactions energy: -450.836 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.416 local terms energy: -150.315242 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -49.231 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: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -598.650612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994791 (E_RNA) where: Base-Base interactions energy: -444.919 where: short stacking energy: -175.775 Base-Backbone interact. energy: -0.337 local terms energy: -153.737883 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.299 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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -532.197274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.197274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.990338 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -149.474 Base-Backbone interact. energy: 0.858 local terms energy: -145.656769 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -44.846 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: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -484.977719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.977719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746661 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -138.572 Base-Backbone interact. energy: 1.459 local terms energy: -111.416026 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -644.138801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.138801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.138801 (E_RNA) where: Base-Base interactions energy: -483.467 where: short stacking energy: -181.092 Base-Backbone interact. energy: -0.086 local terms energy: -160.585515 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.294 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: 459 Temperature: 0.950000 Total energy: -631.765186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.765186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.880230 (E_RNA) where: Base-Base interactions energy: -472.660 where: short stacking energy: -181.704 Base-Backbone interact. energy: -0.174 local terms energy: -159.646751 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -627.481605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.481605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.911266 (E_RNA) where: Base-Base interactions energy: -471.558 where: short stacking energy: -180.717 Base-Backbone interact. energy: -0.008 local terms energy: -156.345463 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.531 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -629.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.744228 (E_RNA) where: Base-Base interactions energy: -467.917 where: short stacking energy: -180.119 Base-Backbone interact. energy: -0.041 local terms energy: -162.805548 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -624.590447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.590447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.399369 (E_RNA) where: Base-Base interactions energy: -463.411 where: short stacking energy: -184.606 Base-Backbone interact. energy: -0.864 local terms energy: -161.124329 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -607.213808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.213808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.458616 (E_RNA) where: Base-Base interactions energy: -463.234 where: short stacking energy: -175.514 Base-Backbone interact. energy: -0.042 local terms energy: -144.182489 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -47.768 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -608.246753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.246753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.340488 (E_RNA) where: Base-Base interactions energy: -460.670 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.003 local terms energy: -147.667395 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.996 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -596.675858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911222 (E_RNA) where: Base-Base interactions energy: -449.744 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.001 local terms energy: -147.165491 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -49.456 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: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -538.793661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.793661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872469 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -157.940 Base-Backbone interact. energy: 1.829 local terms energy: -120.957214 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -496.058625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.058625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.321139 (E_RNA) where: Base-Base interactions energy: -390.961 where: short stacking energy: -141.749 Base-Backbone interact. energy: 6.182 local terms energy: -114.545062 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -642.067772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.067772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.165632 (E_RNA) where: Base-Base interactions energy: -477.425 where: short stacking energy: -179.625 Base-Backbone interact. energy: -0.156 local terms energy: -165.882694 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -630.502586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.502586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.745618 (E_RNA) where: Base-Base interactions energy: -466.613 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.041 local terms energy: -164.513553 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -634.316647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.316647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.757057 (E_RNA) where: Base-Base interactions energy: -472.105 where: short stacking energy: -181.541 Base-Backbone interact. energy: -0.001 local terms energy: -162.650887 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -617.703776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.703776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930535 (E_RNA) where: Base-Base interactions energy: -452.802 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.157 local terms energy: -164.970718 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -630.131034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.131034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.553608 (E_RNA) where: Base-Base interactions energy: -471.122 where: short stacking energy: -180.135 Base-Backbone interact. energy: -0.086 local terms energy: -159.345581 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -607.041882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.041882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.258627 (E_RNA) where: Base-Base interactions energy: -464.330 where: short stacking energy: -179.944 Base-Backbone interact. energy: -0.001 local terms energy: -142.928069 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -601.861421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.253533 (E_RNA) where: Base-Base interactions energy: -460.204 where: short stacking energy: -181.582 Base-Backbone interact. energy: -0.239 local terms energy: -141.810898 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -598.178890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.178890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457728 (E_RNA) where: Base-Base interactions energy: -451.540 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.002 local terms energy: -146.915949 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -510.789195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.789195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.182815 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -146.188 Base-Backbone interact. energy: 0.156 local terms energy: -130.649021 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -526.304556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.304556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.329153 (E_RNA) where: Base-Base interactions energy: -393.556 where: short stacking energy: -148.520 Base-Backbone interact. energy: 1.085 local terms energy: -138.857776 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -639.361455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.361455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.579981 (E_RNA) where: Base-Base interactions energy: -477.880 where: short stacking energy: -185.464 Base-Backbone interact. energy: -0.084 local terms energy: -161.615799 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -642.653471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.653471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.748071 (E_RNA) where: Base-Base interactions energy: -475.641 where: short stacking energy: -183.405 Base-Backbone interact. energy: -0.001 local terms energy: -167.649622 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -635.936008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.936008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.173399 (E_RNA) where: Base-Base interactions energy: -470.777 where: short stacking energy: -180.415 Base-Backbone interact. energy: -0.000 local terms energy: -165.396225 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.988 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: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -627.173973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.173973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.776049 (E_RNA) where: Base-Base interactions energy: -464.655 where: short stacking energy: -178.740 Base-Backbone interact. energy: -0.002 local terms energy: -163.119531 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -621.481209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.481209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.582856 (E_RNA) where: Base-Base interactions energy: -469.028 where: short stacking energy: -178.440 Base-Backbone interact. energy: -0.001 local terms energy: -152.553885 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -47.197 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -615.150611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.361612 (E_RNA) where: Base-Base interactions energy: -461.076 where: short stacking energy: -180.507 Base-Backbone interact. energy: -0.001 local terms energy: -154.284802 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -605.592201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.592201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917321 (E_RNA) where: Base-Base interactions energy: -461.953 where: short stacking energy: -182.411 Base-Backbone interact. energy: -0.158 local terms energy: -143.806378 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -589.552483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944922 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.019 local terms energy: -140.282321 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -503.442742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.442742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.681567 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -145.976 Base-Backbone interact. energy: 3.580 local terms energy: -117.756205 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -519.897246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.897246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.038752 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -151.265 Base-Backbone interact. energy: 1.671 local terms energy: -137.054861 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -641.670727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.670727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.808310 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -186.002 Base-Backbone interact. energy: -0.001 local terms energy: -163.397771 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -626.809600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.809600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.001954 (E_RNA) where: Base-Base interactions energy: -477.780 where: short stacking energy: -185.717 Base-Backbone interact. energy: -0.000 local terms energy: -154.375851 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -632.354526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.354526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.524323 (E_RNA) where: Base-Base interactions energy: -474.722 where: short stacking energy: -182.186 Base-Backbone interact. energy: -0.001 local terms energy: -157.801376 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -621.701269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.701269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.869359 (E_RNA) where: Base-Base interactions energy: -459.894 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.000 local terms energy: -161.974964 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -616.014646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.014646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.111323 (E_RNA) where: Base-Base interactions energy: -475.895 where: short stacking energy: -180.739 Base-Backbone interact. energy: -0.001 local terms energy: -141.164694 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -621.266054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.266054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.423469 (E_RNA) where: Base-Base interactions energy: -469.106 where: short stacking energy: -182.070 Base-Backbone interact. energy: -0.000 local terms energy: -152.317373 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -608.806434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135342 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.001 local terms energy: -162.175403 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.809 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -594.328742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512916 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.287 local terms energy: -147.781749 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.488 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -544.515685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.515685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.163546 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -149.180 Base-Backbone interact. energy: 1.143 local terms energy: -135.079500 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -500.673817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.673817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.177487 (E_RNA) where: Base-Base interactions energy: -385.619 where: short stacking energy: -142.843 Base-Backbone interact. energy: 0.005 local terms energy: -120.504800 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -645.064525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.064525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.159477 (E_RNA) where: Base-Base interactions energy: -480.488 where: short stacking energy: -182.640 Base-Backbone interact. energy: -0.001 local terms energy: -164.670864 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -51.436 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: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -634.435173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.435173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.447853 (E_RNA) where: Base-Base interactions energy: -471.876 where: short stacking energy: -182.548 Base-Backbone interact. energy: -0.125 local terms energy: -162.447497 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -625.256755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.256755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.629844 (E_RNA) where: Base-Base interactions energy: -467.950 where: short stacking energy: -180.227 Base-Backbone interact. energy: -0.613 local terms energy: -157.067436 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -624.537399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.537399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.877416 (E_RNA) where: Base-Base interactions energy: -460.941 where: short stacking energy: -179.610 Base-Backbone interact. energy: -0.003 local terms energy: -163.933662 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -610.509377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.509377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.906548 (E_RNA) where: Base-Base interactions energy: -465.583 where: short stacking energy: -182.458 Base-Backbone interact. energy: -0.412 local terms energy: -144.912311 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -599.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299747 (E_RNA) where: Base-Base interactions energy: -458.567 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.001 local terms energy: -140.731442 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -610.712023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.951864 (E_RNA) where: Base-Base interactions energy: -461.464 where: short stacking energy: -178.691 Base-Backbone interact. energy: -0.001 local terms energy: -149.486624 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -560.458537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.458537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.769208 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.513 local terms energy: -129.428828 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -577.142709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480704 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.283 local terms energy: -141.790658 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -499.747782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.747782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605766 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.435 local terms energy: -114.910486 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -638.395551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.395551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.527163 (E_RNA) where: Base-Base interactions energy: -472.392 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.006 local terms energy: -166.128432 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -46.627 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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -635.377972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.377972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.526275 (E_RNA) where: Base-Base interactions energy: -478.310 where: short stacking energy: -186.824 Base-Backbone interact. energy: -0.014 local terms energy: -157.268887 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.148 (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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -633.807836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.807836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.969399 (E_RNA) where: Base-Base interactions energy: -466.622 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.238 local terms energy: -167.109591 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -615.537403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.537403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.714777 (E_RNA) where: Base-Base interactions energy: -473.291 where: short stacking energy: -183.527 Base-Backbone interact. energy: -0.178 local terms energy: -142.245734 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -620.292705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.292705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.608599 (E_RNA) where: Base-Base interactions energy: -456.882 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.124 local terms energy: -163.602824 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -607.700000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246124 (E_RNA) where: Base-Base interactions energy: -449.253 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.000 local terms energy: -159.075847 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -613.898232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.898232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.168321 (E_RNA) where: Base-Base interactions energy: -455.114 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.000 local terms energy: -159.053775 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -546.181862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.181862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697900 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.054 local terms energy: -130.242698 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -597.194576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.194576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.306760 (E_RNA) where: Base-Base interactions energy: -451.004 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.002 local terms energy: -146.300295 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -523.250886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.250886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.482810 (E_RNA) where: Base-Base interactions energy: -390.713 where: short stacking energy: -143.618 Base-Backbone interact. energy: 2.039 local terms energy: -139.059582 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -645.749034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.749034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.880354 (E_RNA) where: Base-Base interactions energy: -474.451 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.242 local terms energy: -171.187621 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -631.495775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.495775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.593954 (E_RNA) where: Base-Base interactions energy: -470.473 where: short stacking energy: -180.412 Base-Backbone interact. energy: -0.046 local terms energy: -161.128857 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.098 (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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -633.319650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.319650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.379005 (E_RNA) where: Base-Base interactions energy: -468.154 where: short stacking energy: -180.893 Base-Backbone interact. energy: -0.528 local terms energy: -164.697652 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -622.407833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.407833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.784539 (E_RNA) where: Base-Base interactions energy: -459.970 where: short stacking energy: -179.401 Base-Backbone interact. energy: -0.002 local terms energy: -162.812564 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -611.980714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.980714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435862 (E_RNA) where: Base-Base interactions energy: -458.947 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.004 local terms energy: -153.484218 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.402 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -606.049206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.049206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450826 (E_RNA) where: Base-Base interactions energy: -465.972 where: short stacking energy: -182.544 Base-Backbone interact. energy: -0.001 local terms energy: -140.477549 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -595.056280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.056280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612321 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.001 local terms energy: -147.987409 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -589.215729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.215729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462808 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.002 local terms energy: -147.809783 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -46.706 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: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -557.971761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.971761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.237630 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -151.843 Base-Backbone interact. energy: 2.461 local terms energy: -137.419232 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -40.562 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -512.203666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.203666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530158 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.373 local terms energy: -121.828444 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -628.046457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.046457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.285241 (E_RNA) where: Base-Base interactions energy: -471.353 where: short stacking energy: -177.441 Base-Backbone interact. energy: -0.008 local terms energy: -156.924328 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -643.111419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.111419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.188305 (E_RNA) where: Base-Base interactions energy: -479.712 where: short stacking energy: -182.220 Base-Backbone interact. energy: -0.002 local terms energy: -163.474477 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -626.267689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.267689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.518220 (E_RNA) where: Base-Base interactions energy: -456.595 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.641 local terms energy: -169.282517 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.417 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: 466 Temperature: 1.050000 Total energy: -628.044277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.044277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.265463 (E_RNA) where: Base-Base interactions energy: -465.765 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.001 local terms energy: -162.500020 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.368 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -614.052280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.052280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.451205 (E_RNA) where: Base-Base interactions energy: -458.158 where: short stacking energy: -177.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.292264 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -607.389080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613636 (E_RNA) where: Base-Base interactions energy: -465.212 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.412 local terms energy: -141.989597 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.762 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -603.617464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886091 (E_RNA) where: Base-Base interactions energy: -455.026 where: short stacking energy: -176.507 Base-Backbone interact. energy: -0.001 local terms energy: -148.859898 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -591.902677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212028 (E_RNA) where: Base-Base interactions energy: -451.412 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.001 local terms energy: -140.799456 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.951 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: 466 Temperature: 1.300000 Total energy: -536.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004818 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -152.208 Base-Backbone interact. energy: 1.039 local terms energy: -126.349983 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -511.648194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.648194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052406 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.490 local terms energy: -121.140680 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -635.721393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.721393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.817964 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -180.152 Base-Backbone interact. energy: -0.044 local terms energy: -163.233558 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -648.079508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.079508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.204528 (E_RNA) where: Base-Base interactions energy: -478.074 where: short stacking energy: -183.085 Base-Backbone interact. energy: -0.041 local terms energy: -170.089331 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -632.986657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.986657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.095660 (E_RNA) where: Base-Base interactions energy: -467.947 where: short stacking energy: -181.237 Base-Backbone interact. energy: -0.001 local terms energy: -165.147988 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -639.027223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.027223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.094643 (E_RNA) where: Base-Base interactions energy: -471.740 where: short stacking energy: -183.911 Base-Backbone interact. energy: -0.000 local terms energy: -167.354361 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -49.811 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -609.110031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.110031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281720 (E_RNA) where: Base-Base interactions energy: -465.483 where: short stacking energy: -176.195 Base-Backbone interact. energy: -0.010 local terms energy: -143.788813 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -47.012 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -610.760199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.760199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.046842 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -178.993 Base-Backbone interact. energy: -0.001 local terms energy: -150.235977 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -615.139478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.139478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.403399 (E_RNA) where: Base-Base interactions energy: -461.510 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.001 local terms energy: -153.892319 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -589.654546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.654546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039901 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.003 local terms energy: -150.424861 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -536.151429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.151429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505090 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -150.785 Base-Backbone interact. energy: 4.748 local terms energy: -136.851616 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -522.023697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.023697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.753137 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.023 local terms energy: -135.712026 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -643.651735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.651735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.044925 (E_RNA) where: Base-Base interactions energy: -480.862 where: short stacking energy: -189.164 Base-Backbone interact. energy: -0.128 local terms energy: -163.938652 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.393 (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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -634.940246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.940246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.063128 (E_RNA) where: Base-Base interactions energy: -476.973 where: short stacking energy: -186.958 Base-Backbone interact. energy: -0.001 local terms energy: -158.088846 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -624.242339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.242339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.470460 (E_RNA) where: Base-Base interactions energy: -462.903 where: short stacking energy: -177.719 Base-Backbone interact. energy: -0.336 local terms energy: -161.390095 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -622.763766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.763766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.282929 (E_RNA) where: Base-Base interactions energy: -465.840 where: short stacking energy: -178.268 Base-Backbone interact. energy: -0.167 local terms energy: -157.275677 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -617.872507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.872507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.156757 (E_RNA) where: Base-Base interactions energy: -454.864 where: short stacking energy: -179.890 Base-Backbone interact. energy: -0.415 local terms energy: -162.877661 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.162 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -622.119978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.119978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.562720 (E_RNA) where: Base-Base interactions energy: -460.226 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.001 local terms energy: -162.736186 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -597.911563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.911563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022913 (E_RNA) where: Base-Base interactions energy: -451.369 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.001 local terms energy: -146.879283 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -608.337558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.337558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.642678 (E_RNA) where: Base-Base interactions energy: -460.724 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.001 local terms energy: -147.917952 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -524.025218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.025218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.070141 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -140.605 Base-Backbone interact. energy: -2.163 local terms energy: -130.416631 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -539.639098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.639098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461669 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -148.703 Base-Backbone interact. energy: 3.996 local terms energy: -142.253635 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 1.823 (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: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -645.271736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.271736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.588669 (E_RNA) where: Base-Base interactions energy: -475.689 where: short stacking energy: -181.804 Base-Backbone interact. energy: -0.001 local terms energy: -170.803548 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -640.327712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.327712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.517546 (E_RNA) where: Base-Base interactions energy: -484.887 where: short stacking energy: -188.773 Base-Backbone interact. energy: -0.041 local terms energy: -155.589407 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -629.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.671385 (E_RNA) where: Base-Base interactions energy: -479.288 where: short stacking energy: -186.306 Base-Backbone interact. energy: -0.212 local terms energy: -150.172015 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -622.215202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.215202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.327749 (E_RNA) where: Base-Base interactions energy: -462.894 where: short stacking energy: -179.446 Base-Backbone interact. energy: -0.000 local terms energy: -159.433013 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -627.570503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.570503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.823002 (E_RNA) where: Base-Base interactions energy: -471.801 where: short stacking energy: -183.430 Base-Backbone interact. energy: -0.385 local terms energy: -155.811269 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -609.965165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.965165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252793 (E_RNA) where: Base-Base interactions energy: -453.429 where: short stacking energy: -177.625 Base-Backbone interact. energy: -0.006 local terms energy: -157.686299 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -595.872016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198454 (E_RNA) where: Base-Base interactions energy: -453.819 where: short stacking energy: -177.495 Base-Backbone interact. energy: -0.293 local terms energy: -142.086643 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -45.654 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -541.580551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.580551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.701168 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -150.433 Base-Backbone interact. energy: -1.484 local terms energy: -141.920976 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -38.531 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -570.081496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.081496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332341 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.138 local terms energy: -136.909790 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -523.872731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.872731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.833761 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -148.460 Base-Backbone interact. energy: 2.025 local terms energy: -133.243894 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -642.366062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.366062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.506526 (E_RNA) where: Base-Base interactions energy: -477.477 where: short stacking energy: -183.665 Base-Backbone interact. energy: -0.158 local terms energy: -166.084788 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -638.819329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.819329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.871100 (E_RNA) where: Base-Base interactions energy: -478.839 where: short stacking energy: -182.446 Base-Backbone interact. energy: -0.156 local terms energy: -163.155833 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -626.245363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.245363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.415412 (E_RNA) where: Base-Base interactions energy: -473.059 where: short stacking energy: -180.954 Base-Backbone interact. energy: -0.003 local terms energy: -153.353511 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -620.518411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.518411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.631437 (E_RNA) where: Base-Base interactions energy: -465.369 where: short stacking energy: -178.326 Base-Backbone interact. energy: -0.000 local terms energy: -155.262318 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.499 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: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -608.653858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901454 (E_RNA) where: Base-Base interactions energy: -458.477 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.000 local terms energy: -150.424084 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -621.121976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.121976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.478037 (E_RNA) where: Base-Base interactions energy: -462.780 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.001 local terms energy: -158.697113 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -558.500389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.500389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.010658 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.473 local terms energy: -125.353052 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -590.720735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274200 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.003 local terms energy: -149.218424 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.464 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -582.894985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.894985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414492 (E_RNA) where: Base-Base interactions energy: -456.827 where: short stacking energy: -179.276 Base-Backbone interact. energy: -0.157 local terms energy: -126.430404 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -516.243383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776213 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.375 local terms energy: -118.078199 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -642.568010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.568010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.706227 (E_RNA) where: Base-Base interactions energy: -475.188 where: short stacking energy: -182.452 Base-Backbone interact. energy: -0.790 local terms energy: -166.728206 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.625 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -639.432201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.432201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.598583 (E_RNA) where: Base-Base interactions energy: -471.845 where: short stacking energy: -178.997 Base-Backbone interact. energy: -0.000 local terms energy: -167.753192 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -51.739 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: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -616.824701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.824701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.199992 (E_RNA) where: Base-Base interactions energy: -451.051 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.004 local terms energy: -166.820774 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -619.155454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.425482 (E_RNA) where: Base-Base interactions energy: -464.299 where: short stacking energy: -182.820 Base-Backbone interact. energy: -0.012 local terms energy: -156.663672 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -625.078587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.078587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.179718 (E_RNA) where: Base-Base interactions energy: -470.806 where: short stacking energy: -183.681 Base-Backbone interact. energy: -0.002 local terms energy: -154.372360 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.721 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -607.999844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.228205 (E_RNA) where: Base-Base interactions energy: -461.460 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.000 local terms energy: -146.768220 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -552.486851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.070056 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -163.702 Base-Backbone interact. energy: 1.965 local terms energy: -120.659322 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -594.852583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140265 (E_RNA) where: Base-Base interactions energy: -445.779 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.001 local terms energy: -153.881410 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -571.832375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254092 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.001 local terms energy: -135.105649 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -44.677 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -520.028019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.028019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.808153 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.688 local terms energy: -111.510374 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -650.940379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.940379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.076700 (E_RNA) where: Base-Base interactions energy: -481.006 where: short stacking energy: -189.143 Base-Backbone interact. energy: -0.122 local terms energy: -169.948557 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -634.110016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.110016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.299231 (E_RNA) where: Base-Base interactions energy: -460.396 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.128 local terms energy: -173.775288 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -623.689199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.689199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.117922 (E_RNA) where: Base-Base interactions energy: -471.066 where: short stacking energy: -181.043 Base-Backbone interact. energy: -0.002 local terms energy: -153.049916 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.985 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -626.730870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.730870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.819262 (E_RNA) where: Base-Base interactions energy: -471.078 where: short stacking energy: -184.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.068369 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -615.737732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.737732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.418175 (E_RNA) where: Base-Base interactions energy: -453.394 where: short stacking energy: -174.855 Base-Backbone interact. energy: -0.002 local terms energy: -163.022549 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -605.560735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.772207 (E_RNA) where: Base-Base interactions energy: -458.275 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.164 local terms energy: -147.333067 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -598.128047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.128047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185561 (E_RNA) where: Base-Base interactions energy: -451.489 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.042 local terms energy: -150.258184 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -563.414227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.414227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.187567 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.412 local terms energy: -140.051674 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -39.331 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: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -576.177954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.704006 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.002 local terms energy: -141.819524 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -535.308675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.308675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.977542 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -149.953 Base-Backbone interact. energy: 2.491 local terms energy: -132.329157 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -642.013717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.013717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.129737 (E_RNA) where: Base-Base interactions energy: -477.712 where: short stacking energy: -192.239 Base-Backbone interact. energy: -0.000 local terms energy: -164.417307 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.480 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -629.934354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.934354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.020584 (E_RNA) where: Base-Base interactions energy: -472.780 where: short stacking energy: -183.687 Base-Backbone interact. energy: -0.008 local terms energy: -158.589761 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -627.976640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.976640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.400288 (E_RNA) where: Base-Base interactions energy: -467.782 where: short stacking energy: -182.904 Base-Backbone interact. energy: -0.123 local terms energy: -160.495380 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -632.110497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.110497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.205161 (E_RNA) where: Base-Base interactions energy: -473.528 where: short stacking energy: -180.553 Base-Backbone interact. energy: -0.002 local terms energy: -158.675584 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -613.105236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.105236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.675045 (E_RNA) where: Base-Base interactions energy: -459.801 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.084 local terms energy: -154.267453 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -603.007992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.764038 (E_RNA) where: Base-Base interactions energy: -455.007 where: short stacking energy: -180.485 Base-Backbone interact. energy: -0.248 local terms energy: -148.508979 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -612.657019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.657019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.953306 (E_RNA) where: Base-Base interactions energy: -455.899 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.127 local terms energy: -158.602836 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -582.947187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312129 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.003 local terms energy: -146.383755 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -546.304325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817533 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.408 local terms energy: -130.121576 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -547.187725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.526825 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -162.149 Base-Backbone interact. energy: 1.737 local terms energy: -130.181889 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -645.398480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.398480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.765216 (E_RNA) where: Base-Base interactions energy: -484.121 where: short stacking energy: -188.928 Base-Backbone interact. energy: -0.001 local terms energy: -161.642893 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -631.847652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.847652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.033741 (E_RNA) where: Base-Base interactions energy: -479.324 where: short stacking energy: -185.954 Base-Backbone interact. energy: -0.000 local terms energy: -154.248317 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -643.195145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.195145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.386977 (E_RNA) where: Base-Base interactions energy: -483.103 where: short stacking energy: -189.089 Base-Backbone interact. energy: -0.123 local terms energy: -160.161367 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.528 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -632.369587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.369587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.540557 (E_RNA) where: Base-Base interactions energy: -473.078 where: short stacking energy: -183.737 Base-Backbone interact. energy: -0.001 local terms energy: -159.953776 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -614.126742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.126742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.261418 (E_RNA) where: Base-Base interactions energy: -456.713 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.001 local terms energy: -157.547367 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.321 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: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -614.123559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.123559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.430058 (E_RNA) where: Base-Base interactions energy: -457.786 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.036 local terms energy: -156.608683 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -603.144745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.144745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546551 (E_RNA) where: Base-Base interactions energy: -444.247 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.007 local terms energy: -159.790168 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -564.693755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.693755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986083 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -161.789 Base-Backbone interact. energy: 1.389 local terms energy: -133.016335 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -44.830 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: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -537.358073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209814 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -151.454 Base-Backbone interact. energy: -0.752 local terms energy: -127.873611 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -528.236523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.236523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.262107 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.859 local terms energy: -120.443891 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -642.833111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.833111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.963738 (E_RNA) where: Base-Base interactions energy: -480.777 where: short stacking energy: -185.747 Base-Backbone interact. energy: -0.041 local terms energy: -162.145523 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.619 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: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -636.748404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.748404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.984324 (E_RNA) where: Base-Base interactions energy: -477.162 where: short stacking energy: -184.950 Base-Backbone interact. energy: -0.000 local terms energy: -160.602623 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -633.706676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.706676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.853821 (E_RNA) where: Base-Base interactions energy: -471.914 where: short stacking energy: -183.292 Base-Backbone interact. energy: -0.042 local terms energy: -161.897639 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -640.277455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.277455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.425953 (E_RNA) where: Base-Base interactions energy: -474.120 where: short stacking energy: -179.355 Base-Backbone interact. energy: -0.003 local terms energy: -166.303377 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -610.250124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.250124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.460766 (E_RNA) where: Base-Base interactions energy: -461.397 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.323 local terms energy: -149.270836 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -613.726822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.726822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.003701 (E_RNA) where: Base-Base interactions energy: -460.073 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.012 local terms energy: -153.917956 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -598.040577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.040577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557180 (E_RNA) where: Base-Base interactions energy: -447.256 where: short stacking energy: -174.975 Base-Backbone interact. energy: -0.279 local terms energy: -151.022125 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -546.809072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.991914 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.536 local terms energy: -145.014477 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -548.115544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.123287 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.005 local terms energy: -125.784053 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -516.424943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.424943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485675 (E_RNA) where: Base-Base interactions energy: -399.304 where: short stacking energy: -149.345 Base-Backbone interact. energy: 0.981 local terms energy: -122.162405 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -39.790 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -641.558601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.558601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.710050 (E_RNA) where: Base-Base interactions energy: -475.076 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.122 local terms energy: -166.511668 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.228 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: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -638.228583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.228583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.599516 (E_RNA) where: Base-Base interactions energy: -469.423 where: short stacking energy: -182.676 Base-Backbone interact. energy: -0.244 local terms energy: -168.933066 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -636.611783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.611783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.796599 (E_RNA) where: Base-Base interactions energy: -485.141 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.292 local terms energy: -151.363447 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -623.828231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.828231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.896827 (E_RNA) where: Base-Base interactions energy: -467.316 where: short stacking energy: -183.504 Base-Backbone interact. energy: -0.001 local terms energy: -156.580014 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -622.212003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.212003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.247776 (E_RNA) where: Base-Base interactions energy: -460.153 where: short stacking energy: -176.253 Base-Backbone interact. energy: -0.391 local terms energy: -161.703824 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -599.894148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.148995 (E_RNA) where: Base-Base interactions energy: -459.203 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.001 local terms energy: -141.859330 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.255 (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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -598.680734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.680734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799296 (E_RNA) where: Base-Base interactions energy: -448.776 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.171 local terms energy: -149.852317 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -50.409 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -537.654315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.315368 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.598 local terms energy: -127.725963 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -545.398732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.324436 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.003 local terms energy: -127.903562 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 2.926 (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: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -523.048790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696111 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -146.718 Base-Backbone interact. energy: 1.297 local terms energy: -129.962645 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -639.728464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.728464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.893897 (E_RNA) where: Base-Base interactions energy: -469.443 where: short stacking energy: -178.797 Base-Backbone interact. energy: -0.123 local terms energy: -171.057326 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -642.507741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.507741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.569855 (E_RNA) where: Base-Base interactions energy: -481.721 where: short stacking energy: -179.367 Base-Backbone interact. energy: -0.122 local terms energy: -160.726369 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.293 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -633.879263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.879263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.081431 (E_RNA) where: Base-Base interactions energy: -477.138 where: short stacking energy: -181.962 Base-Backbone interact. energy: -0.160 local terms energy: -156.784105 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -628.720571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.787929 (E_RNA) where: Base-Base interactions energy: -473.855 where: short stacking energy: -181.059 Base-Backbone interact. energy: -0.042 local terms energy: -154.890886 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -50.548 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -622.609935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.609935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.730597 (E_RNA) where: Base-Base interactions energy: -465.334 where: short stacking energy: -177.864 Base-Backbone interact. energy: -0.004 local terms energy: -157.392791 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.622 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -601.964055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349313 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.005 local terms energy: -152.483403 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -607.428420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.564120 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.629 local terms energy: -159.575763 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -532.737030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.737030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.738975 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.250 local terms energy: -126.599765 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -531.108315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.108315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.392964 (E_RNA) where: Base-Base interactions energy: -406.762 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.099 local terms energy: -128.531712 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -522.246030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.246030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.337942 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -150.072 Base-Backbone interact. energy: 4.317 local terms energy: -130.445073 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -635.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.248064 (E_RNA) where: Base-Base interactions energy: -479.564 where: short stacking energy: -184.368 Base-Backbone interact. energy: -0.290 local terms energy: -155.394562 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.686 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: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -647.953305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.953305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.171979 (E_RNA) where: Base-Base interactions energy: -482.015 where: short stacking energy: -187.481 Base-Backbone interact. energy: -0.000 local terms energy: -166.156928 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -627.654611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.654611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.026377 (E_RNA) where: Base-Base interactions energy: -473.913 where: short stacking energy: -186.208 Base-Backbone interact. energy: -0.000 local terms energy: -154.112663 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.680 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: 478 Temperature: 1.050000 Total energy: -618.962482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.962482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355593 (E_RNA) where: Base-Base interactions energy: -456.973 where: short stacking energy: -177.171 Base-Backbone interact. energy: -0.216 local terms energy: -162.166523 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.104 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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -629.703379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.703379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.770492 (E_RNA) where: Base-Base interactions energy: -465.273 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.005 local terms energy: -164.493600 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -596.613646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943899 (E_RNA) where: Base-Base interactions energy: -454.134 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.001 local terms energy: -143.642643 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -602.786412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.786412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016571 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.001 local terms energy: -157.400546 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -539.929949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005759 (E_RNA) where: Base-Base interactions energy: -405.633 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.052 local terms energy: -134.320556 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -531.982578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.611609 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -141.611 Base-Backbone interact. energy: -1.100 local terms energy: -128.702199 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -533.193610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.193610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.489354 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -145.951 Base-Backbone interact. energy: 0.216 local terms energy: -136.997303 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -38.246 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) out arg RESULTS//1/H216-9bc918b6_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -635.854140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.854140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.955185 (E_RNA) where: Base-Base interactions energy: -469.618 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.322 local terms energy: -166.799955 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -637.333608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.333608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.614311 (E_RNA) where: Base-Base interactions energy: -473.687 where: short stacking energy: -183.913 Base-Backbone interact. energy: -0.043 local terms energy: -163.884731 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.573 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -625.853439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.853439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.281374 (E_RNA) where: Base-Base interactions energy: -475.447 where: short stacking energy: -185.707 Base-Backbone interact. energy: -0.288 local terms energy: -150.546898 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -627.345964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.345964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.964794 (E_RNA) where: Base-Base interactions energy: -464.451 where: short stacking energy: -182.566 Base-Backbone interact. energy: -0.000 local terms energy: -163.513802 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -616.967259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.967259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.591966 (E_RNA) where: Base-Base interactions energy: -461.913 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.000 local terms energy: -155.678761 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -47.676 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -608.531495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.531495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.909159 (E_RNA) where: Base-Base interactions energy: -459.929 where: short stacking energy: -176.975 Base-Backbone interact. energy: -0.290 local terms energy: -148.689852 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -601.629542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039575 (E_RNA) where: Base-Base interactions energy: -458.346 where: short stacking energy: -181.724 Base-Backbone interact. energy: -0.005 local terms energy: -146.118649 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -542.493445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.493445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032732 (E_RNA) where: Base-Base interactions energy: -406.371 where: short stacking energy: -157.756 Base-Backbone interact. energy: 0.392 local terms energy: -137.054089 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -529.314014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.314014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.849993 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -147.843 Base-Backbone interact. energy: 1.310 local terms energy: -136.527379 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -534.411365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567935 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.473 local terms energy: -144.559910 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) 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: 480 Temperature: 0.900000 Total energy: -642.397628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.397628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.642353 (E_RNA) where: Base-Base interactions energy: -474.060 where: short stacking energy: -186.691 Base-Backbone interact. energy: -0.333 local terms energy: -168.249199 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -629.866179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.866179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.061567 (E_RNA) where: Base-Base interactions energy: -468.862 where: short stacking energy: -184.338 Base-Backbone interact. energy: -0.240 local terms energy: -162.071846 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -630.580362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.580362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.223278 (E_RNA) where: Base-Base interactions energy: -475.731 where: short stacking energy: -184.165 Base-Backbone interact. energy: -0.001 local terms energy: -155.491748 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -626.445487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.445487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.572245 (E_RNA) where: Base-Base interactions energy: -461.914 where: short stacking energy: -176.619 Base-Backbone interact. energy: -0.250 local terms energy: -164.408385 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.233 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -614.397087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.397087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.481067 (E_RNA) where: Base-Base interactions energy: -455.393 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.000 local terms energy: -159.088075 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -604.355615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955413 (E_RNA) where: Base-Base interactions energy: -454.782 where: short stacking energy: -177.117 Base-Backbone interact. energy: -0.212 local terms energy: -149.960966 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.183 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: 480 Temperature: 1.200000 Total energy: -605.264697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605879 (E_RNA) where: Base-Base interactions energy: -455.070 where: short stacking energy: -174.217 Base-Backbone interact. energy: 0.663 local terms energy: -151.807752 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -536.998272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.998272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463918 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -154.269 Base-Backbone interact. energy: 5.280 local terms energy: -133.841213 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -513.305275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.305275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.498805 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -137.472 Base-Backbone interact. energy: 0.646 local terms energy: -124.557752 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -35.860 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -519.175504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.175504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.480046 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.027 local terms energy: -130.136936 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)