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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU 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/H51-89b14f41/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H51-89b14f41/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_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: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_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: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -413.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.074834 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -109.096 Base-Backbone interact. energy: 1.295 local terms energy: -131.072837 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 12.884 (S_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: 3 Temperature: 1.100000 Total energy: -367.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818678 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.564 local terms energy: -119.258687 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_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: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -488.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542123 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.457 local terms energy: -131.849842 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -375.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.021519 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.316 local terms energy: -116.521933 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.927926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695102 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.068 local terms energy: -138.927040 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659623 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.508 local terms energy: -121.460705 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 15.936 (S_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: 5 Temperature: 1.150000 Total energy: -385.667006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.447781 (E_RNA) where: Base-Base interactions energy: -284.424 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.232 local terms energy: -116.617260 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -510.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443179 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.352 local terms energy: -148.864013 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -452.914612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471729 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.535 local terms energy: -130.726272 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_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: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.588621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.588621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.093047 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -121.438 Base-Backbone interact. energy: 1.021 local terms energy: -109.014686 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 14.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018937 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.191 local terms energy: -120.923201 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 16.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (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: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -524.269074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243433 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.095 local terms energy: -143.531302 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.974 (S_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: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -453.821551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.821551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753120 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -128.714 Base-Backbone interact. energy: -1.054 local terms energy: -130.769668 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -401.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.750576 (E_RNA) where: Base-Base interactions energy: -293.537 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.097 local terms energy: -119.116750 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 11.065 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226487 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.201 local terms energy: -118.451982 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. 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: -541.273547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.273547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959726 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.613 local terms energy: -149.886485 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -38.204 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: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -474.056450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731510 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.324 local terms energy: -134.221536 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 7.675 (S_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: 8 Temperature: 1.000000 Total energy: -454.599989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.448017 (E_RNA) where: Base-Base interactions energy: -330.859 where: short stacking energy: -125.681 Base-Backbone interact. energy: -0.447 local terms energy: -130.141424 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -30.929 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: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -424.290461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.290461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.260497 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.696 local terms energy: -122.117746 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 11.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -386.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602543 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.885 local terms energy: -112.171601 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 19.115 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -391.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.793303 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.146 local terms energy: -96.684991 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 11.708 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -413.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149710 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.386 local terms energy: -109.862991 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 23.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545637 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -114.051 Base-Backbone interact. energy: 6.348 local terms energy: -109.180122 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -533.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582710 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.273 local terms energy: -142.829477 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.892 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: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.377679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.377679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.704276 (E_RNA) where: Base-Base interactions energy: -343.214 where: short stacking energy: -131.300 Base-Backbone interact. energy: -0.145 local terms energy: -139.770723 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -459.614596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.614596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.337447 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.314 local terms energy: -126.312155 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -403.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.487394 (E_RNA) where: Base-Base interactions energy: -283.139 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.466 local terms energy: -130.882022 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. 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: -416.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085104 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.491 local terms energy: -116.636447 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -431.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568587 (E_RNA) where: Base-Base interactions energy: -327.982 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.455 local terms energy: -130.131916 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 26.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -409.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.568332 (E_RNA) where: Base-Base interactions energy: -301.175 where: short stacking energy: -124.118 Base-Backbone interact. energy: 3.753 local terms energy: -122.146368 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 10.159 (S_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: 9 Temperature: 1.350000 Total energy: -377.073359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.073359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.085491 (E_RNA) where: Base-Base interactions energy: -275.341 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.048 local terms energy: -117.696187 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 16.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -527.410410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.170267 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.324 local terms energy: -139.978317 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -487.185118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.185118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.217557 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -139.580 Base-Backbone interact. energy: -1.397 local terms energy: -134.012707 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -476.496491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.496491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.578496 (E_RNA) where: Base-Base interactions energy: -353.154 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.525 local terms energy: -130.899266 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -398.133477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.133477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.812234 (E_RNA) where: Base-Base interactions energy: -306.627 where: short stacking energy: -116.007 Base-Backbone interact. energy: 0.433 local terms energy: -107.618233 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456834 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.307 local terms energy: -121.604762 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 20.287 (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: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -423.427268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.488050 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -105.261 Base-Backbone interact. energy: 0.340 local terms energy: -106.876187 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438983 (E_RNA) where: Base-Base interactions energy: -291.170 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.038 local terms energy: -104.230868 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -522.282851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527029 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.194 local terms energy: -140.249138 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -37.871 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -482.378128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514423 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -134.221 Base-Backbone interact. energy: 0.565 local terms energy: -134.030112 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 7.136 (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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -469.813903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238703 (E_RNA) where: Base-Base interactions energy: -353.597 where: short stacking energy: -130.377 Base-Backbone interact. energy: 2.370 local terms energy: -123.012167 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 4.425 (S_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: 11 Temperature: 1.150000 Total energy: -444.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473566 (E_RNA) where: Base-Base interactions energy: -345.656 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.208 local terms energy: -120.608788 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 22.425 (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: 11 Temperature: 1.200000 Total energy: -398.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863627 (E_RNA) where: Base-Base interactions energy: -302.620 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.409 local terms energy: -106.834408 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 11.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -427.746418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141388 (E_RNA) where: Base-Base interactions energy: -307.526 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.571 local terms energy: -128.043779 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -452.456734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060783 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.043 local terms energy: -108.676912 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -371.878065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478166 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.044 local terms energy: -122.343748 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -526.736311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.736311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.214957 (E_RNA) where: Base-Base interactions energy: -381.210 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.139 local terms energy: -147.865414 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -490.970902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.970902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.483494 (E_RNA) where: Base-Base interactions energy: -361.179 where: short stacking energy: -138.979 Base-Backbone interact. energy: 1.884 local terms energy: -138.188637 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -469.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403113 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -149.271 Base-Backbone interact. energy: 0.232 local terms energy: -126.175833 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 21.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -474.287083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.287083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.420759 (E_RNA) where: Base-Base interactions energy: -344.760 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.926 local terms energy: -133.734491 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -493.786371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.765677 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -134.464 Base-Backbone interact. energy: 0.908 local terms energy: -125.235447 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -395.276018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.276018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302883 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -110.110 Base-Backbone interact. energy: 0.270 local terms energy: -120.651061 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 16.027 (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: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -456.122549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.122549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.662657 (E_RNA) where: Base-Base interactions energy: -336.480 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.003 local terms energy: -126.179202 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.077149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655706 (E_RNA) where: Base-Base interactions energy: -275.528 where: short stacking energy: -104.630 Base-Backbone interact. energy: 0.285 local terms energy: -114.412352 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -524.325650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.325650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.706288 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.209 local terms energy: -146.925954 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -500.333531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.333531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.010520 (E_RNA) where: Base-Base interactions energy: -370.027 where: short stacking energy: -141.035 Base-Backbone interact. energy: -1.214 local terms energy: -134.769799 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -463.328827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.328827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.658456 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -129.484 Base-Backbone interact. energy: -1.104 local terms energy: -133.575442 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 19.330 (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: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -512.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939927 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.203 local terms energy: -135.566008 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.001 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -452.235428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.235428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513012 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -124.603 Base-Backbone interact. energy: -2.085 local terms energy: -115.595678 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -494.200796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.200796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170061 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.082 local terms energy: -129.247327 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -398.950518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.950518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.683031 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.209 local terms energy: -115.205633 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 11.733 (S_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: 13 Temperature: 1.350000 Total energy: -383.081471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116393 (E_RNA) where: Base-Base interactions energy: -280.324 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.581 local terms energy: -109.211678 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -517.629939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.629939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.639388 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.401 local terms energy: -149.286244 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -497.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887770 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.101 local terms energy: -143.566972 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -481.459974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.313368 (E_RNA) where: Base-Base interactions energy: -352.998 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.608 local terms energy: -137.707434 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 9.853 (S_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: 14 Temperature: 1.100000 Total energy: -509.279797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989146 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.094 local terms energy: -140.444472 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -456.084497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.084497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.221941 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.815 local terms energy: -128.161579 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 21.137 (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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -498.878599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.906891 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.130 local terms energy: -135.963269 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -449.661236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.661236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.083256 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.096 local terms energy: -127.316787 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -436.048081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.351431 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.070 local terms energy: -122.761261 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -392.490610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.575230 (E_RNA) where: Base-Base interactions energy: -280.361 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.145 local terms energy: -117.068832 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 5.085 (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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -517.482886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.482886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.728166 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.324 local terms energy: -142.846725 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 6.245 (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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -514.399863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405437 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -141.936 Base-Backbone interact. energy: -1.790 local terms energy: -143.626281 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.006 (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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -529.574260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987213 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -148.035 Base-Backbone interact. energy: 1.050 local terms energy: -138.738332 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -478.762295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.762295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.214305 (E_RNA) where: Base-Base interactions energy: -348.404 where: short stacking energy: -135.749 Base-Backbone interact. energy: -0.394 local terms energy: -140.416944 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -502.005933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.340659 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.122 local terms energy: -128.454262 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -446.684825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.684825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.470744 (E_RNA) where: Base-Base interactions energy: -329.532 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.286 local terms energy: -139.652762 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 22.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -468.540857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.540857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.991745 (E_RNA) where: Base-Base interactions energy: -355.821 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.456 local terms energy: -120.715042 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 8.451 (S_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: 15 Temperature: 1.300000 Total energy: -439.550002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.550002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.863752 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -121.424 Base-Backbone interact. energy: 0.594 local terms energy: -123.768282 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -356.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.339460 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.309 local terms energy: -115.918333 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -514.120255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.120255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.529631 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.485 local terms energy: -129.776711 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -542.267849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.324416 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -152.808 Base-Backbone interact. energy: 0.165 local terms energy: -139.797555 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -494.686139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.686139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.675363 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.413 local terms energy: -128.584920 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -519.748748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264240 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -139.723 Base-Backbone interact. energy: 0.594 local terms energy: -135.338967 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -476.338601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.338601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.047862 (E_RNA) where: Base-Base interactions energy: -352.061 where: short stacking energy: -134.631 Base-Backbone interact. energy: 2.194 local terms energy: -135.513553 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -474.691489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.691489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.976931 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.470 local terms energy: -129.113291 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 6.285 (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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -429.483400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.483400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.419069 (E_RNA) where: Base-Base interactions energy: -328.053 where: short stacking energy: -123.740 Base-Backbone interact. energy: -1.616 local terms energy: -124.749587 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 24.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -394.189346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.189346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.470042 (E_RNA) where: Base-Base interactions energy: -280.482 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.130 local terms energy: -122.857937 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -433.696619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.696619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.330021 (E_RNA) where: Base-Base interactions energy: -327.269 where: short stacking energy: -120.107 Base-Backbone interact. energy: 1.059 local terms energy: -117.120420 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 9.633 (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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -539.886465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.886465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737230 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -146.492 Base-Backbone interact. energy: 2.088 local terms energy: -147.851450 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -502.275099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.013091 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -143.194 Base-Backbone interact. energy: -0.368 local terms energy: -130.759130 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 3.738 (S_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: 17 Temperature: 1.050000 Total energy: -531.246916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429434 (E_RNA) where: Base-Base interactions energy: -378.343 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.014 local terms energy: -154.072346 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -489.763319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.763319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.912939 (E_RNA) where: Base-Base interactions energy: -357.182 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.303 local terms energy: -135.427455 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -485.316498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.316498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940119 (E_RNA) where: Base-Base interactions energy: -346.548 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.328 local terms energy: -148.063355 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -474.211353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.211353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169561 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.100 local terms energy: -126.118000 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -441.864129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.864129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.949808 (E_RNA) where: Base-Base interactions energy: -343.889 where: short stacking energy: -130.867 Base-Backbone interact. energy: -1.427 local terms energy: -117.634043 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 21.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -393.014612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.014612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.983723 (E_RNA) where: Base-Base interactions energy: -296.482 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.245 local terms energy: -102.256100 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 5.969 (S_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: 17 Temperature: 1.350000 Total energy: -429.186639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.186639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.742289 (E_RNA) where: Base-Base interactions energy: -306.431 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.764 local terms energy: -127.547306 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -551.301658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.048649 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.007 local terms energy: -154.847278 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983919 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.894 local terms energy: -135.293454 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -504.055555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.055555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.185159 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.739 local terms energy: -131.748666 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -516.177747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.177747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307376 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.057 local terms energy: -132.489539 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -490.429036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.429036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.574368 (E_RNA) where: Base-Base interactions energy: -358.588 where: short stacking energy: -136.289 Base-Backbone interact. energy: -1.241 local terms energy: -136.745724 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -465.478822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.478822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.448605 (E_RNA) where: Base-Base interactions energy: -344.936 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.472 local terms energy: -129.041041 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -476.000595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.000595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.491313 (E_RNA) where: Base-Base interactions energy: -349.886 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.104 local terms energy: -130.501899 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -412.616326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.616326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.351446 (E_RNA) where: Base-Base interactions energy: -306.236 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.764 local terms energy: -125.351256 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 19.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -427.230831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.230831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.747567 (E_RNA) where: Base-Base interactions energy: -304.929 where: short stacking energy: -107.868 Base-Backbone interact. energy: -0.004 local terms energy: -124.814421 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 2.517 (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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -408.321671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.321671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.463216 (E_RNA) where: Base-Base interactions energy: -306.866 where: short stacking energy: -119.826 Base-Backbone interact. energy: 0.596 local terms energy: -117.193408 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 15.142 (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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -551.503729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.503729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724018 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.195 local terms energy: -149.945416 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -41.095 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -543.993544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534328 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.783 local terms energy: -154.194015 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.310 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -494.443566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.443566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.405671 (E_RNA) where: Base-Base interactions energy: -362.223 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.546 local terms energy: -137.636446 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -527.997248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.952826 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -143.438 Base-Backbone interact. energy: 0.146 local terms energy: -143.866477 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -472.023758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.850360 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -139.178 Base-Backbone interact. energy: 0.033 local terms energy: -132.800633 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 11.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -499.261965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.466172 (E_RNA) where: Base-Base interactions energy: -372.421 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.042 local terms energy: -128.003219 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -36.770 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -469.225403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.225403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.560451 (E_RNA) where: Base-Base interactions energy: -342.519 where: short stacking energy: -128.291 Base-Backbone interact. energy: 0.551 local terms energy: -135.592471 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 8.335 (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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -448.408654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.408654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.378336 (E_RNA) where: Base-Base interactions energy: -331.556 where: short stacking energy: -133.240 Base-Backbone interact. energy: -1.506 local terms energy: -121.316266 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -405.958292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.958292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.236794 (E_RNA) where: Base-Base interactions energy: -298.881 where: short stacking energy: -124.632 Base-Backbone interact. energy: -1.177 local terms energy: -134.178747 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 28.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -417.786626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.786626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.901702 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -119.315 Base-Backbone interact. energy: -0.246 local terms energy: -104.547007 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -551.225837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.225837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543451 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.246 local terms energy: -148.308763 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -38.749 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: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -544.535486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.535486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710014 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -146.686 Base-Backbone interact. energy: 1.060 local terms energy: -148.969230 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -525.879045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.879045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.627645 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.073 local terms energy: -139.215894 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -495.405554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.405554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092326 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -141.262 Base-Backbone interact. energy: 0.132 local terms energy: -150.225109 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -497.278535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.278535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.666743 (E_RNA) where: Base-Base interactions energy: -365.467 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.251 local terms energy: -134.948291 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -471.172700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.172700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983929 (E_RNA) where: Base-Base interactions energy: -343.396 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.558 local terms energy: -133.029565 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -467.106171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.106171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.083920 (E_RNA) where: Base-Base interactions energy: -348.714 where: short stacking energy: -133.368 Base-Backbone interact. energy: -1.129 local terms energy: -124.241665 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -439.864070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.864070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.936920 (E_RNA) where: Base-Base interactions energy: -326.714 where: short stacking energy: -117.568 Base-Backbone interact. energy: 1.040 local terms energy: -118.262407 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -406.377701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.377701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.227382 (E_RNA) where: Base-Base interactions energy: -294.453 where: short stacking energy: -118.279 Base-Backbone interact. energy: 0.274 local terms energy: -117.048675 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -402.454790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.454790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.355173 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -120.639 Base-Backbone interact. energy: 0.652 local terms energy: -124.356162 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 21.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -554.581670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.800606 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.028 local terms energy: -150.689195 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -40.375 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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -536.640728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.619843 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.003 local terms energy: -148.834518 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -542.675868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578909 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.025 local terms energy: -150.206598 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -510.971259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.971259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.451177 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -139.087 Base-Backbone interact. energy: -0.063 local terms energy: -127.752171 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 2.480 (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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -492.771830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.771830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.316372 (E_RNA) where: Base-Base interactions energy: -362.125 where: short stacking energy: -142.087 Base-Backbone interact. energy: -0.495 local terms energy: -135.696821 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -476.545398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.545398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000072 (E_RNA) where: Base-Base interactions energy: -340.937 where: short stacking energy: -127.667 Base-Backbone interact. energy: -1.338 local terms energy: -140.725711 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -467.644732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.644732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.978474 (E_RNA) where: Base-Base interactions energy: -342.146 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.935 local terms energy: -130.896958 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -466.253671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.253671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.011233 (E_RNA) where: Base-Base interactions energy: -339.590 where: short stacking energy: -130.061 Base-Backbone interact. energy: 2.586 local terms energy: -132.006704 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.592 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -428.619235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.619235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.682937 (E_RNA) where: Base-Base interactions energy: -322.721 where: short stacking energy: -119.640 Base-Backbone interact. energy: 2.218 local terms energy: -112.179967 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -428.252468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.252468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.710929 (E_RNA) where: Base-Base interactions energy: -324.396 where: short stacking energy: -119.869 Base-Backbone interact. energy: -0.071 local terms energy: -121.243702 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 17.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -544.235101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174898 (E_RNA) where: Base-Base interactions energy: -395.625 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.027 local terms energy: -149.523125 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.689 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -556.035241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427638 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.146 local terms energy: -152.423379 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -521.718414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.718414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444682 (E_RNA) where: Base-Base interactions energy: -372.862 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.080 local terms energy: -152.502461 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 3.726 (S_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: 22 Temperature: 1.050000 Total energy: -529.507968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.507968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627470 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -150.470 Base-Backbone interact. energy: 0.421 local terms energy: -137.160139 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -474.437168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.437168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.302616 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -134.183 Base-Backbone interact. energy: 0.785 local terms energy: -133.288017 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -479.594121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.594121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.900145 (E_RNA) where: Base-Base interactions energy: -341.727 where: short stacking energy: -131.562 Base-Backbone interact. energy: 0.193 local terms energy: -142.366068 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -484.106103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.106103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.988521 (E_RNA) where: Base-Base interactions energy: -359.134 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.887 local terms energy: -129.968356 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -464.852574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.852574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.772375 (E_RNA) where: Base-Base interactions energy: -337.914 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.387 local terms energy: -129.471964 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.290 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -423.268405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.268405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.867770 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -128.050 Base-Backbone interact. energy: -0.752 local terms energy: -119.241154 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 26.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -433.977757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.977757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.721388 (E_RNA) where: Base-Base interactions energy: -317.396 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.066 local terms energy: -118.259290 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -30.715 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: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -545.237310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835546 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.218 local terms energy: -149.536776 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -37.451 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: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -557.629458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886412 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -150.208 Base-Backbone interact. energy: 0.589 local terms energy: -147.834281 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -41.816 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: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -525.402820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.402820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.280899 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.014 local terms energy: -141.965651 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -528.193205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000990 (E_RNA) where: Base-Base interactions energy: -381.847 where: short stacking energy: -146.225 Base-Backbone interact. energy: 1.191 local terms energy: -149.345430 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -500.158872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.158872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.097837 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -145.119 Base-Backbone interact. energy: 0.677 local terms energy: -127.198766 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -493.910134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.910134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.986624 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.593 local terms energy: -130.973445 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -455.893967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.893967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.748832 (E_RNA) where: Base-Base interactions energy: -356.394 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.329 local terms energy: -107.025295 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -482.753836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.753836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.885801 (E_RNA) where: Base-Base interactions energy: -348.250 where: short stacking energy: -130.116 Base-Backbone interact. energy: 0.426 local terms energy: -137.062565 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -413.163940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.163940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.186217 (E_RNA) where: Base-Base interactions energy: -323.045 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.597 local terms energy: -116.544790 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 27.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -409.227340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.227340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.326789 (E_RNA) where: Base-Base interactions energy: -306.771 where: short stacking energy: -118.103 Base-Backbone interact. energy: 6.007 local terms energy: -114.562972 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 6.099 (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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -556.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142172 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -150.090 Base-Backbone interact. energy: 1.864 local terms energy: -150.229836 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -539.282482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786244 (E_RNA) where: Base-Base interactions energy: -394.253 where: short stacking energy: -145.812 Base-Backbone interact. energy: 0.846 local terms energy: -146.378716 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -524.389384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.389384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.105483 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -145.109 Base-Backbone interact. energy: -0.488 local terms energy: -137.466941 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -37.844 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -523.247916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.247916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.677279 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.016 local terms energy: -141.493580 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 3.429 (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: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -489.765852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.765852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.296754 (E_RNA) where: Base-Base interactions energy: -358.130 where: short stacking energy: -129.277 Base-Backbone interact. energy: -1.511 local terms energy: -133.656081 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -35.854 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -486.584493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.787368 (E_RNA) where: Base-Base interactions energy: -357.940 where: short stacking energy: -134.371 Base-Backbone interact. energy: -1.036 local terms energy: -133.811374 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -498.189875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.189875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.918715 (E_RNA) where: Base-Base interactions energy: -355.508 where: short stacking energy: -130.058 Base-Backbone interact. energy: -1.457 local terms energy: -141.953737 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -464.276485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.276485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.544849 (E_RNA) where: Base-Base interactions energy: -352.282 where: short stacking energy: -135.236 Base-Backbone interact. energy: 0.545 local terms energy: -123.807068 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 11.268 (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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -451.150636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.150636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.928721 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -125.021 Base-Backbone interact. energy: 6.048 local terms energy: -128.213974 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 3.778 (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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -410.189490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.189490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.252851 (E_RNA) where: Base-Base interactions energy: -302.399 where: short stacking energy: -116.967 Base-Backbone interact. energy: -0.266 local terms energy: -129.588354 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 22.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -556.673476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189422 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.149 local terms energy: -141.123041 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -39.676 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: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -527.896034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.896034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.199281 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -149.531 Base-Backbone interact. energy: -1.264 local terms energy: -136.976745 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 3.303 (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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -534.379450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.963647 (E_RNA) where: Base-Base interactions energy: -397.526 where: short stacking energy: -151.460 Base-Backbone interact. energy: 1.319 local terms energy: -138.756526 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -39.783 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: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -499.036362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.036362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.556965 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -142.029 Base-Backbone interact. energy: -1.653 local terms energy: -139.330855 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -509.996577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.996577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.672576 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -143.944 Base-Backbone interact. energy: 0.460 local terms energy: -137.395859 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -518.039653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.039653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.574395 (E_RNA) where: Base-Base interactions energy: -375.581 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.218 local terms energy: -142.775223 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -36.136 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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -475.263004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.263004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.753337 (E_RNA) where: Base-Base interactions energy: -353.368 where: short stacking energy: -131.738 Base-Backbone interact. energy: -1.733 local terms energy: -127.652182 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -425.734552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.734552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.120558 (E_RNA) where: Base-Base interactions energy: -330.835 where: short stacking energy: -124.901 Base-Backbone interact. energy: 8.833 local terms energy: -113.119328 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 9.386 (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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -448.190723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.190723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.934617 (E_RNA) where: Base-Base interactions energy: -330.730 where: short stacking energy: -128.170 Base-Backbone interact. energy: -0.461 local terms energy: -122.744077 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -388.663466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.663466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.050408 (E_RNA) where: Base-Base interactions energy: -291.390 where: short stacking energy: -115.086 Base-Backbone interact. energy: -1.263 local terms energy: -119.397415 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 23.387 (S_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: 26 Temperature: 0.900000 Total energy: -558.722638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.346741 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -149.723 Base-Backbone interact. energy: 1.338 local terms energy: -157.342793 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -41.614 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -534.806162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549747 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.095 local terms energy: -142.415595 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 2.744 (S_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: 26 Temperature: 1.000000 Total energy: -512.980674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.980674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.281783 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -145.264 Base-Backbone interact. energy: 1.406 local terms energy: -135.099811 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -533.636984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.051801 (E_RNA) where: Base-Base interactions energy: -386.846 where: short stacking energy: -148.999 Base-Backbone interact. energy: -0.579 local terms energy: -147.626895 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -525.007421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.007421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237003 (E_RNA) where: Base-Base interactions energy: -386.814 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.224 local terms energy: -139.199723 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -474.481117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.481117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.628374 (E_RNA) where: Base-Base interactions energy: -356.704 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.369 local terms energy: -121.983694 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -482.130201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.907632 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.109 local terms energy: -122.065865 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -497.722576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.722576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969450 (E_RNA) where: Base-Base interactions energy: -376.633 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.257 local terms energy: -131.079516 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 10.247 (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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -445.779239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.779239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.591115 (E_RNA) where: Base-Base interactions energy: -327.309 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.469 local terms energy: -128.813071 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -368.351541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.351541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.188450 (E_RNA) where: Base-Base interactions energy: -280.524 where: short stacking energy: -110.988 Base-Backbone interact. energy: -0.306 local terms energy: -110.358327 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 22.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -563.621153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.621153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.834553 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -155.286 Base-Backbone interact. energy: 0.119 local terms energy: -147.943396 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -539.098979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.895911 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.025 local terms energy: -137.826393 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 2.797 (S_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: 27 Temperature: 1.000000 Total energy: -510.777171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.777171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.902424 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -141.744 Base-Backbone interact. energy: -1.258 local terms energy: -140.125523 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -543.387121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.387121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.157713 (E_RNA) where: Base-Base interactions energy: -394.392 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.472 local terms energy: -149.293847 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -509.618124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.618124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504659 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -141.117 Base-Backbone interact. energy: 0.952 local terms energy: -140.794263 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -37.382 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -469.611209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.611209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301030 (E_RNA) where: Base-Base interactions energy: -346.882 where: short stacking energy: -135.166 Base-Backbone interact. energy: -0.276 local terms energy: -129.143161 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -478.834641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.834641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.781385 (E_RNA) where: Base-Base interactions energy: -352.909 where: short stacking energy: -130.659 Base-Backbone interact. energy: -1.429 local terms energy: -129.442896 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 4.947 (S_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: 27 Temperature: 1.250000 Total energy: -509.310016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.310016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009348 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -144.893 Base-Backbone interact. energy: 0.718 local terms energy: -135.701086 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 8.699 (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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -443.727975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.671258 (E_RNA) where: Base-Base interactions energy: -328.032 where: short stacking energy: -121.244 Base-Backbone interact. energy: -0.720 local terms energy: -129.919280 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 14.943 (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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -380.101560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.101560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.537074 (E_RNA) where: Base-Base interactions energy: -285.454 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.677 local terms energy: -123.405918 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 29.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -552.693692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216806 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.055 local terms energy: -148.475311 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -554.050435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954344 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.072 local terms energy: -151.211961 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.588 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -543.183506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.183506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739644 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -155.133 Base-Backbone interact. energy: 2.511 local terms energy: -136.859462 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -40.193 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -497.521956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.521956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865279 (E_RNA) where: Base-Base interactions energy: -361.896 where: short stacking energy: -137.180 Base-Backbone interact. energy: -1.937 local terms energy: -140.032371 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -521.900979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.900979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.371675 (E_RNA) where: Base-Base interactions energy: -368.859 where: short stacking energy: -132.726 Base-Backbone interact. energy: 0.769 local terms energy: -155.281648 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -486.521688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.521688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.599492 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -135.038 Base-Backbone interact. energy: 2.022 local terms energy: -120.666351 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -512.816504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.816504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149685 (E_RNA) where: Base-Base interactions energy: -394.043 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.094 local terms energy: -121.012911 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -458.871267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.871267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.079904 (E_RNA) where: Base-Base interactions energy: -345.275 where: short stacking energy: -131.641 Base-Backbone interact. energy: 0.035 local terms energy: -125.839946 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 12.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -458.992599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.561723 (E_RNA) where: Base-Base interactions energy: -353.918 where: short stacking energy: -131.864 Base-Backbone interact. energy: -1.387 local terms energy: -111.256503 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 7.569 (S_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: 28 Temperature: 1.350000 Total energy: -368.366023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.366023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.696110 (E_RNA) where: Base-Base interactions energy: -280.048 where: short stacking energy: -114.273 Base-Backbone interact. energy: -1.134 local terms energy: -113.513804 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 26.330 (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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -541.370446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.915091 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.087 local terms energy: -145.832592 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -39.287 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -559.326173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.326173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.678272 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -149.784 Base-Backbone interact. energy: 0.108 local terms energy: -148.631473 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -550.635334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183094 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.903 local terms energy: -137.126541 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -536.737279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.737279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931463 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -148.252 Base-Backbone interact. energy: -1.389 local terms energy: -134.079029 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -39.889 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -494.779459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.779459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.340015 (E_RNA) where: Base-Base interactions energy: -364.447 where: short stacking energy: -136.053 Base-Backbone interact. energy: -1.471 local terms energy: -137.422259 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -523.739256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.739256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.960083 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.032 local terms energy: -134.057877 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -42.671 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -480.786300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.786300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.599118 (E_RNA) where: Base-Base interactions energy: -352.414 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.019 local terms energy: -132.166640 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -458.575588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.575588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.285543 (E_RNA) where: Base-Base interactions energy: -340.513 where: short stacking energy: -127.535 Base-Backbone interact. energy: -1.153 local terms energy: -127.619325 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -436.570573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.570573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.952355 (E_RNA) where: Base-Base interactions energy: -323.946 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.705 local terms energy: -120.924215 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -379.537896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.537896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.017049 (E_RNA) where: Base-Base interactions energy: -294.465 where: short stacking energy: -125.580 Base-Backbone interact. energy: 1.364 local terms energy: -113.916456 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 27.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -560.804802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.050509 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.276 local terms energy: -153.448641 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -535.286986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.286986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904044 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.351 local terms energy: -150.143009 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -535.851956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.851956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.072866 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -150.438 Base-Backbone interact. energy: 1.008 local terms energy: -138.274119 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.081 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -537.727836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.060775 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.475 local terms energy: -141.698000 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -539.585121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.585121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.996742 (E_RNA) where: Base-Base interactions energy: -395.719 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.153 local terms energy: -147.124527 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -494.584047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.584047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.843329 (E_RNA) where: Base-Base interactions energy: -363.452 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.898 local terms energy: -134.492469 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -476.168490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.168490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045987 (E_RNA) where: Base-Base interactions energy: -358.217 where: short stacking energy: -136.338 Base-Backbone interact. energy: -0.143 local terms energy: -119.686457 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -463.879388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.879388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638974 (E_RNA) where: Base-Base interactions energy: -347.441 where: short stacking energy: -130.937 Base-Backbone interact. energy: -0.862 local terms energy: -121.335567 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 5.760 (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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -449.760300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.760300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.145342 (E_RNA) where: Base-Base interactions energy: -332.920 where: short stacking energy: -126.279 Base-Backbone interact. energy: -0.330 local terms energy: -129.090197 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -360.042682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.042682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.917626 (E_RNA) where: Base-Base interactions energy: -260.139 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.704 local terms energy: -118.074952 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 18.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -549.190240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.190240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.045944 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -150.121 Base-Backbone interact. energy: 0.752 local terms energy: -149.898040 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -545.331453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.331453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074962 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -157.358 Base-Backbone interact. energy: 2.802 local terms energy: -140.008398 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 4.744 (S_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: 31 Temperature: 1.000000 Total energy: -530.760850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.760850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.931723 (E_RNA) where: Base-Base interactions energy: -385.885 where: short stacking energy: -155.205 Base-Backbone interact. energy: 0.680 local terms energy: -149.727381 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -545.787725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.787725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733637 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.166 local terms energy: -142.910517 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -535.906233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.906233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.586118 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.448 local terms energy: -143.988719 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -41.215 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -497.021923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.021923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257742 (E_RNA) where: Base-Base interactions energy: -364.241 where: short stacking energy: -145.389 Base-Backbone interact. energy: 1.901 local terms energy: -138.918161 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 4.236 (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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -488.244209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.394810 (E_RNA) where: Base-Base interactions energy: -364.747 where: short stacking energy: -138.862 Base-Backbone interact. energy: -0.656 local terms energy: -126.991415 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -464.008010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.008010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.228656 (E_RNA) where: Base-Base interactions energy: -349.898 where: short stacking energy: -132.980 Base-Backbone interact. energy: 0.570 local terms energy: -123.901149 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -453.992797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.992797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.870557 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -134.385 Base-Backbone interact. energy: 1.450 local terms energy: -110.809813 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -374.754186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.754186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577799 (E_RNA) where: Base-Base interactions energy: -292.923 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.298 local terms energy: -102.356568 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 20.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -553.031335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.925057 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.225 local terms energy: -157.096093 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -557.026707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464665 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -150.119 Base-Backbone interact. energy: 0.705 local terms energy: -150.682463 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -39.168 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -559.594864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756854 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -152.989 Base-Backbone interact. energy: 0.269 local terms energy: -152.302859 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -523.288383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.288383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.357503 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -147.023 Base-Backbone interact. energy: 4.684 local terms energy: -140.078946 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -549.294742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.294742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.668354 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.920 local terms energy: -150.613521 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -485.546000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.546000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.757424 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -143.463 Base-Backbone interact. energy: -0.017 local terms energy: -124.029871 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -36.564 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -489.282094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.282094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.839122 (E_RNA) where: Base-Base interactions energy: -355.510 where: short stacking energy: -135.391 Base-Backbone interact. energy: -0.872 local terms energy: -138.457382 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.437 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: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -470.715839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.715839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.181795 (E_RNA) where: Base-Base interactions energy: -335.924 where: short stacking energy: -136.368 Base-Backbone interact. energy: -0.508 local terms energy: -143.750609 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -367.453717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.453717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.839486 (E_RNA) where: Base-Base interactions energy: -270.540 where: short stacking energy: -113.045 Base-Backbone interact. energy: -0.702 local terms energy: -122.957330 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 26.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -458.333346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.333346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.415471 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.230 local terms energy: -118.135638 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -560.625598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872314 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -144.755 Base-Backbone interact. energy: 1.606 local terms energy: -162.791485 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -560.992467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662986 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.195 local terms energy: -148.104755 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -541.943248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364990 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -148.477 Base-Backbone interact. energy: 3.574 local terms energy: -146.759593 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -41.158 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -547.123358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.123358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656914 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.728 local terms energy: -139.798763 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -40.497 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: 33 Temperature: 1.100000 Total energy: -513.529611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.529611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.239918 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -142.857 Base-Backbone interact. energy: 0.615 local terms energy: -135.558575 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -501.849220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.849220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264934 (E_RNA) where: Base-Base interactions energy: -366.462 where: short stacking energy: -136.140 Base-Backbone interact. energy: 5.355 local terms energy: -149.158040 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -496.972334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315768 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -144.346 Base-Backbone interact. energy: 1.599 local terms energy: -126.938124 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 3.343 (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: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -461.437109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.437109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.464786 (E_RNA) where: Base-Base interactions energy: -338.088 where: short stacking energy: -133.191 Base-Backbone interact. energy: -1.618 local terms energy: -131.759493 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 10.028 (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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -383.998728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.998728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.037381 (E_RNA) where: Base-Base interactions energy: -279.622 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.482 local terms energy: -126.642027 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 22.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -448.951266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.951266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.166113 (E_RNA) where: Base-Base interactions energy: -350.838 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.525 local terms energy: -105.803284 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -575.522624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959367 (E_RNA) where: Base-Base interactions energy: -426.052 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.522 local terms energy: -151.385357 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -548.181257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.181257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.908044 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -146.522 Base-Backbone interact. energy: 2.793 local terms energy: -147.241348 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -555.212688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538351 (E_RNA) where: Base-Base interactions energy: -417.370 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.704 local terms energy: -137.464942 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -539.772802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.772802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.543724 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -150.811 Base-Backbone interact. energy: 4.389 local terms energy: -145.619008 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -501.253777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.884969 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -138.746 Base-Backbone interact. energy: -1.163 local terms energy: -134.438961 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 6.631 (S_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: 34 Temperature: 1.150000 Total energy: -505.050145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.050145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.528875 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -138.824 Base-Backbone interact. energy: 0.693 local terms energy: -136.849044 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -497.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.924137 (E_RNA) where: Base-Base interactions energy: -364.732 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.283 local terms energy: -133.909333 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -452.888697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.888697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.319103 (E_RNA) where: Base-Base interactions energy: -342.166 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.430 local terms energy: -114.722937 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -485.658607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.658607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.853582 (E_RNA) where: Base-Base interactions energy: -353.794 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.894 local terms energy: -139.165390 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -376.508854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.508854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.558854 (E_RNA) where: Base-Base interactions energy: -280.014 where: short stacking energy: -111.807 Base-Backbone interact. energy: 0.517 local terms energy: -119.615818 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 22.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -570.712650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.510296 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.366 local terms energy: -152.728887 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -548.524733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.732371 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.761 local terms energy: -153.016345 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -547.163654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.774300 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.699 local terms energy: -140.634050 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -38.976 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: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -535.144684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.144684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683641 (E_RNA) where: Base-Base interactions energy: -400.855 where: short stacking energy: -148.097 Base-Backbone interact. energy: 0.064 local terms energy: -134.892728 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -496.472635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.472635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.973948 (E_RNA) where: Base-Base interactions energy: -368.274 where: short stacking energy: -135.664 Base-Backbone interact. energy: -1.099 local terms energy: -132.600238 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -501.244090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.244090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.542594 (E_RNA) where: Base-Base interactions energy: -366.913 where: short stacking energy: -131.013 Base-Backbone interact. energy: 0.495 local terms energy: -137.124422 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -38.683 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -496.682861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.816376 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -139.278 Base-Backbone interact. energy: 1.929 local terms energy: -133.710421 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -482.521240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.521240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.127547 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -135.584 Base-Backbone interact. energy: 0.642 local terms energy: -126.238441 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -449.464520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.464520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.812039 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -125.283 Base-Backbone interact. energy: -0.523 local terms energy: -116.068906 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 7.348 (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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -371.971618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.971618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.572773 (E_RNA) where: Base-Base interactions energy: -279.750 where: short stacking energy: -112.763 Base-Backbone interact. energy: 1.616 local terms energy: -118.438383 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 24.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -576.399887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241989 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.372 local terms energy: -152.312340 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -551.705218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.705218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175516 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.329 local terms energy: -140.221379 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -548.670917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073726 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -154.088 Base-Backbone interact. energy: 0.145 local terms energy: -136.905137 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -37.442 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: 36 Temperature: 1.050000 Total energy: -545.086895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.086895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760933 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.719 local terms energy: -143.078822 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -510.358444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.358444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955447 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.206 local terms energy: -133.970726 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -492.664827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.664827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.021518 (E_RNA) where: Base-Base interactions energy: -352.764 where: short stacking energy: -132.369 Base-Backbone interact. energy: -0.811 local terms energy: -143.446785 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -492.958332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.958332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.183132 (E_RNA) where: Base-Base interactions energy: -370.779 where: short stacking energy: -136.277 Base-Backbone interact. energy: -1.367 local terms energy: -128.037011 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 7.225 (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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -516.501741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.501741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.304190 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -141.673 Base-Backbone interact. energy: 2.703 local terms energy: -136.466394 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -363.453339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.453339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.927490 (E_RNA) where: Base-Base interactions energy: -280.552 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.839 local terms energy: -109.537041 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 27.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -445.073751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.073751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.593515 (E_RNA) where: Base-Base interactions energy: -334.053 where: short stacking energy: -132.994 Base-Backbone interact. energy: 0.187 local terms energy: -116.727053 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -577.560719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.560719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905162 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -166.016 Base-Backbone interact. energy: 0.557 local terms energy: -155.566356 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -559.807738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566676 (E_RNA) where: Base-Base interactions energy: -404.568 where: short stacking energy: -153.224 Base-Backbone interact. energy: 1.080 local terms energy: -157.079005 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -549.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858444 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.586 local terms energy: -142.697582 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -37.643 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -547.121005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703675 (E_RNA) where: Base-Base interactions energy: -399.985 where: short stacking energy: -150.723 Base-Backbone interact. energy: 0.506 local terms energy: -148.225008 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -40.768 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -518.788321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.788321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.216830 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.014 local terms energy: -139.554345 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 2.429 (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: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -508.605876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.362840 (E_RNA) where: Base-Base interactions energy: -375.798 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.795 local terms energy: -137.769501 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -484.586993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.586993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.553723 (E_RNA) where: Base-Base interactions energy: -351.076 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.900 local terms energy: -140.578060 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 7.967 (S_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: -506.755948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.755948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.271709 (E_RNA) where: Base-Base interactions energy: -377.366 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.196 local terms energy: -131.709219 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 2.516 (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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -374.720658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.720658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455524 (E_RNA) where: Base-Base interactions energy: -302.508 where: short stacking energy: -113.186 Base-Backbone interact. energy: 0.345 local terms energy: -99.292926 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 26.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -434.934789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.934789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.194876 (E_RNA) where: Base-Base interactions energy: -328.204 where: short stacking energy: -129.430 Base-Backbone interact. energy: -0.395 local terms energy: -120.596127 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 14.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -588.361794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640461 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -165.424 Base-Backbone interact. energy: -1.333 local terms energy: -154.175176 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -563.137927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.137927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624280 (E_RNA) where: Base-Base interactions energy: -413.918 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.848 local terms energy: -148.858383 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -559.846957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114145 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -159.548 Base-Backbone interact. energy: 2.895 local terms energy: -145.609595 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -545.866817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.866817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155432 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.535 local terms energy: -146.309892 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -513.302120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.302120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.834854 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.895 local terms energy: -141.308560 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -494.222843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.222843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.679023 (E_RNA) where: Base-Base interactions energy: -359.044 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.269 local terms energy: -137.365649 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 2.456 (S_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: 38 Temperature: 1.200000 Total energy: -476.591192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.591192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.209075 (E_RNA) where: Base-Base interactions energy: -356.593 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.835 local terms energy: -126.780769 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 7.618 (S_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: -492.393349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143431 (E_RNA) where: Base-Base interactions energy: -366.725 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.196 local terms energy: -128.222631 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -458.644175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.644175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032970 (E_RNA) where: Base-Base interactions energy: -334.177 where: short stacking energy: -129.282 Base-Backbone interact. energy: 1.784 local terms energy: -140.599467 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 13.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -378.843090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.843090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.721044 (E_RNA) where: Base-Base interactions energy: -300.124 where: short stacking energy: -114.909 Base-Backbone interact. energy: 1.178 local terms energy: -104.774997 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 24.878 (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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -588.536829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846072 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.362 local terms energy: -157.186792 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -559.173960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399612 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.663 local terms energy: -153.701434 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -548.929419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307594 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.875 local terms energy: -142.384953 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -546.703912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.703912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.247872 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.089 local terms energy: -137.765396 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -521.850760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.850760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.750586 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -152.047 Base-Backbone interact. energy: 0.146 local terms energy: -130.631531 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -486.613357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.551104 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.582 local terms energy: -138.004048 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -501.665951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.665951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.445084 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -135.551 Base-Backbone interact. energy: 2.222 local terms energy: -125.437880 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -476.414312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.414312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.533146 (E_RNA) where: Base-Base interactions energy: -350.307 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.044 local terms energy: -130.182632 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -446.190741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.190741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.832899 (E_RNA) where: Base-Base interactions energy: -324.377 where: short stacking energy: -114.398 Base-Backbone interact. energy: -0.690 local terms energy: -129.765250 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -344.673946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.673946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.071512 (E_RNA) where: Base-Base interactions energy: -252.778 where: short stacking energy: -101.350 Base-Backbone interact. energy: -0.587 local terms energy: -113.706474 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 22.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -593.867482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.867482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084610 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.836 local terms energy: -159.493103 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.238 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -569.033911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165285 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -154.324 Base-Backbone interact. energy: 0.368 local terms energy: -162.313200 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -557.684974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115928 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.567 local terms energy: -144.131552 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -525.464076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.464076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.367660 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -140.145 Base-Backbone interact. energy: 0.746 local terms energy: -138.233897 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -38.947 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -495.145273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.487557 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.403 local terms energy: -125.724808 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -511.518423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.518423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.111610 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -140.850 Base-Backbone interact. energy: -0.594 local terms energy: -142.416668 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -476.859426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.859426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.334904 (E_RNA) where: Base-Base interactions energy: -348.144 where: short stacking energy: -137.381 Base-Backbone interact. energy: 0.115 local terms energy: -136.306353 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -502.709493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670756 (E_RNA) where: Base-Base interactions energy: -372.325 where: short stacking energy: -145.311 Base-Backbone interact. energy: 4.166 local terms energy: -135.512445 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -447.052876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.052876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.351572 (E_RNA) where: Base-Base interactions energy: -331.024 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.194 local terms energy: -127.791031 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 11.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -333.627441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.627441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.031024 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -102.423 Base-Backbone interact. energy: 1.961 local terms energy: -105.912105 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 25.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -591.023400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145261 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.785 local terms energy: -156.809161 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -562.948883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292115 (E_RNA) where: Base-Base interactions energy: -414.393 where: short stacking energy: -154.570 Base-Backbone interact. energy: 0.146 local terms energy: -149.044388 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -39.514 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: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -552.252053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.252053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392989 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -156.122 Base-Backbone interact. energy: 1.927 local terms energy: -147.746625 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -504.498443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.498443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.265799 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.112 local terms energy: -133.552409 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 3.767 (S_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: 41 Temperature: 1.100000 Total energy: -524.771726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.771726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.227428 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -148.240 Base-Backbone interact. energy: 1.867 local terms energy: -136.046242 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -37.686 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -529.823276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.823276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.461349 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -151.858 Base-Backbone interact. energy: -1.786 local terms energy: -138.231128 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -486.652825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.652825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.244973 (E_RNA) where: Base-Base interactions energy: -354.550 where: short stacking energy: -133.705 Base-Backbone interact. energy: 2.550 local terms energy: -141.208126 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -469.533999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.533999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.700528 (E_RNA) where: Base-Base interactions energy: -350.480 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.543 local terms energy: -125.677785 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 7.167 (S_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: 41 Temperature: 1.300000 Total energy: -488.340600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.340600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.147048 (E_RNA) where: Base-Base interactions energy: -369.753 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.296 local terms energy: -122.097521 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -337.531873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.531873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.146630 (E_RNA) where: Base-Base interactions energy: -236.163 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.937 local terms energy: -124.537706 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 23.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -602.621999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.621999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.723991 (E_RNA) where: Base-Base interactions energy: -440.243 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.571 local terms energy: -161.910209 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -46.044 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -562.858449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.053721 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -160.242 Base-Backbone interact. energy: 0.559 local terms energy: -143.405870 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -547.947356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391027 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -144.455 Base-Backbone interact. energy: 0.321 local terms energy: -148.676389 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -517.784519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045553 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -139.288 Base-Backbone interact. energy: -1.087 local terms energy: -143.694789 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -545.274159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943990 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -142.721 Base-Backbone interact. energy: -1.240 local terms energy: -148.622973 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -508.152831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.152831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.332434 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.442 local terms energy: -129.983758 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 6.180 (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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -473.868243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.868243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.041338 (E_RNA) where: Base-Base interactions energy: -352.215 where: short stacking energy: -135.572 Base-Backbone interact. energy: 2.172 local terms energy: -135.545528 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -444.189564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.189564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.432365 (E_RNA) where: Base-Base interactions energy: -324.536 where: short stacking energy: -128.252 Base-Backbone interact. energy: -0.648 local terms energy: -126.541908 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -468.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.389445 (E_RNA) where: Base-Base interactions energy: -347.833 where: short stacking energy: -127.244 Base-Backbone interact. energy: -1.064 local terms energy: -123.491689 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -369.440965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.440965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.497115 (E_RNA) where: Base-Base interactions energy: -281.009 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.912 local terms energy: -107.575740 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 20.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -586.918810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.918810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.194504 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.491 local terms energy: -157.128953 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -563.709218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.118948 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -155.795 Base-Backbone interact. energy: 0.293 local terms energy: -156.836649 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -572.185932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303483 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.962 local terms energy: -148.529518 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -544.242028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733470 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -143.536 Base-Backbone interact. energy: 3.861 local terms energy: -148.716827 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -41.086 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -510.432049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.327145 (E_RNA) where: Base-Base interactions energy: -368.668 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.802 local terms energy: -146.856536 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -519.272201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.272201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.657799 (E_RNA) where: Base-Base interactions energy: -392.229 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.555 local terms energy: -129.873439 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -467.402918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.402918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.021484 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -137.581 Base-Backbone interact. energy: 0.128 local terms energy: -122.970577 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -506.368896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.368896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993015 (E_RNA) where: Base-Base interactions energy: -370.993 where: short stacking energy: -140.038 Base-Backbone interact. energy: 2.442 local terms energy: -138.441810 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -36.848 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: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -462.335842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.335842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.072982 (E_RNA) where: Base-Base interactions energy: -351.348 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.231 local terms energy: -122.494489 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 11.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -355.336141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.336141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.039894 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -113.196 Base-Backbone interact. energy: -1.905 local terms energy: -108.861459 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 24.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -588.645058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.645058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.101051 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.331 local terms energy: -155.247994 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -46.913 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: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -565.518587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.518587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130565 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -154.951 Base-Backbone interact. energy: -1.160 local terms energy: -152.286579 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -558.183319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881196 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -154.020 Base-Backbone interact. energy: 0.334 local terms energy: -140.378929 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -40.254 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: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -545.427362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.203777 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.413 local terms energy: -137.339991 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -526.591156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.591156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.277834 (E_RNA) where: Base-Base interactions energy: -381.141 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.022 local terms energy: -151.115108 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -506.234943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.234943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.352728 (E_RNA) where: Base-Base interactions energy: -371.514 where: short stacking energy: -140.382 Base-Backbone interact. energy: -1.228 local terms energy: -140.610755 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -43.309 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -513.747223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.747223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.624393 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -149.021 Base-Backbone interact. energy: 0.013 local terms energy: -126.720028 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 1.877 (S_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: -460.032499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.032499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.552829 (E_RNA) where: Base-Base interactions energy: -344.919 where: short stacking energy: -140.375 Base-Backbone interact. energy: 1.148 local terms energy: -123.781192 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -455.547561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.547561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.885388 (E_RNA) where: Base-Base interactions energy: -340.430 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.589 local terms energy: -125.867010 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 11.338 (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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -341.984328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.984328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.364081 (E_RNA) where: Base-Base interactions energy: -256.368 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.628 local terms energy: -109.367401 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 24.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -591.291982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.291982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666448 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.798 local terms energy: -162.015917 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -564.902792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293427 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.957 local terms energy: -147.409990 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -554.652689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.652689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217987 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -154.343 Base-Backbone interact. energy: 1.336 local terms energy: -145.154121 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -544.145789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.145789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.584611 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.161 local terms energy: -136.616031 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -529.190640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.190640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408412 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.546 local terms energy: -142.369165 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 9.218 (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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -511.642097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.642097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.174898 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.559 local terms energy: -128.651218 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -488.407824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.407824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.371129 (E_RNA) where: Base-Base interactions energy: -354.680 where: short stacking energy: -138.441 Base-Backbone interact. energy: 1.213 local terms energy: -144.904363 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 9.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -457.361423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.361423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.556561 (E_RNA) where: Base-Base interactions energy: -338.987 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.889 local terms energy: -126.680723 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 9.195 (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: 45 Temperature: 1.300000 Total energy: -458.811355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.811355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.276724 (E_RNA) where: Base-Base interactions energy: -321.799 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.002 local terms energy: -139.588857 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -357.865766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.865766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.678962 (E_RNA) where: Base-Base interactions energy: -267.886 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.774 local terms energy: -120.019371 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 30.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -590.470343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.470343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.597022 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.525 local terms energy: -161.419503 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -46.893 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -562.206131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760613 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -152.360 Base-Backbone interact. energy: 0.166 local terms energy: -150.912357 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -40.971 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -557.774013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.991186 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.483 local terms energy: -149.832850 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -537.773776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.773776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.167632 (E_RNA) where: Base-Base interactions energy: -407.357 where: short stacking energy: -149.037 Base-Backbone interact. energy: 0.324 local terms energy: -131.134155 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -528.144205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.144205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.177026 (E_RNA) where: Base-Base interactions energy: -390.868 where: short stacking energy: -146.611 Base-Backbone interact. energy: 0.408 local terms energy: -141.716464 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -513.456481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.560545 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.703 local terms energy: -134.779554 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -37.139 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -483.292004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462222 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.482 local terms energy: -128.401178 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -487.166848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.350766 (E_RNA) where: Base-Base interactions energy: -352.220 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.898 local terms energy: -140.233378 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -441.614887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.614887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.992524 (E_RNA) where: Base-Base interactions energy: -329.606 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.145 local terms energy: -124.241456 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 12.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -362.634713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.634713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.003460 (E_RNA) where: Base-Base interactions energy: -275.283 where: short stacking energy: -104.164 Base-Backbone interact. energy: -0.291 local terms energy: -110.430109 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 23.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -590.975113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267857 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.003 local terms energy: -164.925279 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -46.418 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -566.637819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766648 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -150.330 Base-Backbone interact. energy: -2.670 local terms energy: -157.642023 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -40.616 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -552.089676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245033 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -163.275 Base-Backbone interact. energy: 0.567 local terms energy: -140.265329 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -541.695857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.695857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278346 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -150.898 Base-Backbone interact. energy: -1.179 local terms energy: -141.639307 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -530.620915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.861103 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.765 local terms energy: -151.364173 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -484.847840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.210324 (E_RNA) where: Base-Base interactions energy: -354.932 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.276 local terms energy: -142.002441 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 12.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -513.407058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.407058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.022190 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -143.745 Base-Backbone interact. energy: 0.716 local terms energy: -126.585217 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -478.059241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.059241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.610761 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.834 local terms energy: -129.619666 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -419.114281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.114281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.004656 (E_RNA) where: Base-Base interactions energy: -310.438 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.363 local terms energy: -115.203476 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -409.936605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.936605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.489296 (E_RNA) where: Base-Base interactions energy: -313.753 where: short stacking energy: -116.977 Base-Backbone interact. energy: 0.175 local terms energy: -119.343665 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 22.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -591.054528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410462 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.046 local terms energy: -156.821852 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -555.968481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.154984 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -152.602 Base-Backbone interact. energy: 2.501 local terms energy: -144.773311 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -39.825 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -555.968872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.138381 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.735 local terms energy: -147.519647 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -532.284495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.485965 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -141.842 Base-Backbone interact. energy: 0.944 local terms energy: -154.054008 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 4.201 (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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -512.252419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.240898 (E_RNA) where: Base-Base interactions energy: -377.696 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.613 local terms energy: -138.932234 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -524.920876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.920876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.144745 (E_RNA) where: Base-Base interactions energy: -388.133 where: short stacking energy: -145.256 Base-Backbone interact. energy: 2.355 local terms energy: -142.366716 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -497.685180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.685180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810998 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -141.216 Base-Backbone interact. energy: -0.359 local terms energy: -120.068885 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -506.060483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.060483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.867065 (E_RNA) where: Base-Base interactions energy: -376.176 where: short stacking energy: -135.486 Base-Backbone interact. energy: 1.182 local terms energy: -131.873221 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -417.523386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.523386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.386578 (E_RNA) where: Base-Base interactions energy: -315.494 where: short stacking energy: -118.167 Base-Backbone interact. energy: 0.614 local terms energy: -111.505753 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -425.195582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.195582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.237444 (E_RNA) where: Base-Base interactions energy: -333.654 where: short stacking energy: -120.992 Base-Backbone interact. energy: 1.183 local terms energy: -110.766269 where: bonds (distance) C4'-P energy: -8.357 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 18.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -597.144137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.144137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220529 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.007 local terms energy: -159.281871 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -566.684087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.112810 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -151.097 Base-Backbone interact. energy: 0.761 local terms energy: -161.501446 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -550.153019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.153019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577036 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.587 local terms energy: -143.978823 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -521.582428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.345517 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.965 local terms energy: -139.288613 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -542.030979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418576 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -150.295 Base-Backbone interact. energy: 0.609 local terms energy: -129.164210 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -40.698 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -516.412636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041637 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -138.001 Base-Backbone interact. energy: -0.571 local terms energy: -146.036955 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -486.881969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.881969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793477 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -128.626 Base-Backbone interact. energy: -0.227 local terms energy: -139.024758 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -37.529 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -504.791045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.791045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.926223 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -137.294 Base-Backbone interact. energy: 2.891 local terms energy: -140.103370 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -449.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.976376 (E_RNA) where: Base-Base interactions energy: -336.676 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.157 local terms energy: -122.143813 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 9.713 (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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -444.249297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.249297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.083902 (E_RNA) where: Base-Base interactions energy: -338.628 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.051 local terms energy: -127.404448 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 21.835 (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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -603.497464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656708 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -170.302 Base-Backbone interact. energy: 0.561 local terms energy: -167.172792 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -561.778194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.082207 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -162.567 Base-Backbone interact. energy: 2.617 local terms energy: -145.089386 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -516.167605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.992002 (E_RNA) where: Base-Base interactions energy: -374.801 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.379 local terms energy: -146.857366 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -537.696984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.696984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.054935 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -141.316 Base-Backbone interact. energy: -0.738 local terms energy: -146.662827 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -39.503 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -544.865936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.865936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623525 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.379 local terms energy: -148.047172 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -40.482 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -509.918926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.279726 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.436 local terms energy: -137.726999 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -509.455442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.473142 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -142.767 Base-Backbone interact. energy: 1.471 local terms energy: -131.712321 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -37.184 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -479.043248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.043248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.374542 (E_RNA) where: Base-Base interactions energy: -359.365 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.638 local terms energy: -126.371558 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 7.331 (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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -449.010229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.010229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.756975 (E_RNA) where: Base-Base interactions energy: -352.524 where: short stacking energy: -141.024 Base-Backbone interact. energy: 0.639 local terms energy: -119.871811 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 22.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -436.939308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.939308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.486529 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.083 local terms energy: -114.282174 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -612.686125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.686125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972533 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.000 local terms energy: -166.671965 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -557.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565815 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -152.914 Base-Backbone interact. energy: 3.396 local terms energy: -151.805689 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -39.321 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -528.264441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.264441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.600889 (E_RNA) where: Base-Base interactions energy: -388.458 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.522 local terms energy: -144.620522 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 5.336 (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: 51 Temperature: 1.050000 Total energy: -540.624268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835961 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -151.905 Base-Backbone interact. energy: 0.380 local terms energy: -140.116340 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -37.983 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: 51 Temperature: 1.100000 Total energy: -551.339979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.339979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755960 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -147.476 Base-Backbone interact. energy: 1.329 local terms energy: -148.796166 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -537.558902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.558902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.139954 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -149.756 Base-Backbone interact. energy: 0.489 local terms energy: -140.744466 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -510.502353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.502353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178174 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.755 local terms energy: -134.738856 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -40.966 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -483.494824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.494824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.530285 (E_RNA) where: Base-Base interactions energy: -350.568 where: short stacking energy: -130.977 Base-Backbone interact. energy: 1.285 local terms energy: -142.247769 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 8.035 (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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -426.106992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.106992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.513736 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -122.849 Base-Backbone interact. energy: 2.550 local terms energy: -114.342459 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 17.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -454.765428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.765428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.808324 (E_RNA) where: Base-Base interactions energy: -335.006 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.374 local terms energy: -122.428754 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 3.043 (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: 52 Temperature: 0.900000 Total energy: -607.485757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.485757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648260 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.013 local terms energy: -171.660101 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -51.909 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -563.375274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.375274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872843 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.717 local terms energy: -159.295295 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -524.834965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.834965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.288087 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.402 local terms energy: -149.362695 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 3.453 (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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -546.599375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885241 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -151.894 Base-Backbone interact. energy: 3.760 local terms energy: -142.218741 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -39.361 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -531.837623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.837623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432479 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -144.890 Base-Backbone interact. energy: 3.138 local terms energy: -143.989959 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -538.161754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.161754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503563 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -144.218 Base-Backbone interact. energy: -1.001 local terms energy: -141.377822 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -513.575333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.575333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399985 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.406 local terms energy: -139.561243 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -490.435242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.435242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336107 (E_RNA) where: Base-Base interactions energy: -360.157 where: short stacking energy: -131.877 Base-Backbone interact. energy: 0.126 local terms energy: -137.305135 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 6.901 (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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -472.723546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.723546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897283 (E_RNA) where: Base-Base interactions energy: -340.473 where: short stacking energy: -132.684 Base-Backbone interact. energy: 2.330 local terms energy: -139.754753 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -442.698655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.698655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.612599 (E_RNA) where: Base-Base interactions energy: -332.536 where: short stacking energy: -126.280 Base-Backbone interact. energy: 0.061 local terms energy: -128.137824 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 17.914 (S_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: 53 Temperature: 0.900000 Total energy: -605.189363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.189363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257061 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.002 local terms energy: -168.983658 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -550.186635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.727538 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -152.533 Base-Backbone interact. energy: -1.112 local terms energy: -140.625149 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 2.541 (S_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: 53 Temperature: 1.000000 Total energy: -559.572055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.572055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003384 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -160.124 Base-Backbone interact. energy: 1.712 local terms energy: -149.862060 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -42.197 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: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -545.666033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.666033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.945417 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -139.345 Base-Backbone interact. energy: 1.929 local terms energy: -157.100958 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -540.770339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.770339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202157 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -143.285 Base-Backbone interact. energy: 0.554 local terms energy: -148.332591 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -534.075497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.075497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.964631 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -148.708 Base-Backbone interact. energy: 0.124 local terms energy: -135.590177 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -531.002383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.002383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.488473 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.526 local terms energy: -133.017584 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -39.246 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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -475.487389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.487389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.552553 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -126.403 Base-Backbone interact. energy: 0.871 local terms energy: -124.402387 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -474.775817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.775817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.306024 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -129.595 Base-Backbone interact. energy: -0.432 local terms energy: -136.097469 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -415.053325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.053325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.108595 (E_RNA) where: Base-Base interactions energy: -322.459 where: short stacking energy: -124.198 Base-Backbone interact. energy: 5.017 local terms energy: -119.667230 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 22.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -610.146056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.146056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.228215 (E_RNA) where: Base-Base interactions energy: -443.849 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.003 local terms energy: -166.376323 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -51.382 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -548.851248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.851248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712286 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.786 local terms energy: -145.209359 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -545.404211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.404211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.765737 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.246 local terms energy: -140.670882 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -544.925555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.925555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112617 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.428 local terms energy: -130.146760 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -38.893 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -539.744995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.744995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009155 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -144.934 Base-Backbone interact. energy: 0.340 local terms energy: -145.724305 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.702 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: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -517.261721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813401 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -144.230 Base-Backbone interact. energy: 1.030 local terms energy: -138.436515 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -518.525972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.525972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.023403 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -137.703 Base-Backbone interact. energy: 0.576 local terms energy: -132.369329 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -462.346712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.346712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.858440 (E_RNA) where: Base-Base interactions energy: -342.136 where: short stacking energy: -127.258 Base-Backbone interact. energy: 2.104 local terms energy: -124.827031 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -472.572028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.572028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.019246 (E_RNA) where: Base-Base interactions energy: -349.330 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.182 local terms energy: -126.507088 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -405.628997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.628997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.724100 (E_RNA) where: Base-Base interactions energy: -312.356 where: short stacking energy: -119.506 Base-Backbone interact. energy: 0.105 local terms energy: -114.472704 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 21.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -604.882112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.882112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.142228 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -176.175 Base-Backbone interact. energy: -0.050 local terms energy: -156.463853 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -555.260305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624155 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -149.168 Base-Backbone interact. energy: -2.088 local terms energy: -145.646665 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -41.464 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: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -539.485424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.485424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.096796 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -144.301 Base-Backbone interact. energy: -0.208 local terms energy: -144.620695 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 1.611 (S_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: 55 Temperature: 1.050000 Total energy: -548.126668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541404 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -149.552 Base-Backbone interact. energy: 2.798 local terms energy: -141.115049 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -39.571 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -537.738972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466379 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.640 local terms energy: -145.474694 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -546.264767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.264767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814200 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.531 local terms energy: -136.969102 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -503.546955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.830841 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -144.726 Base-Backbone interact. energy: 0.128 local terms energy: -125.135375 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 2.284 (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: 55 Temperature: 1.250000 Total energy: -482.488949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.488949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.636254 (E_RNA) where: Base-Base interactions energy: -357.239 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.633 local terms energy: -132.764964 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -468.214445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.214445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.294779 (E_RNA) where: Base-Base interactions energy: -348.682 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.100 local terms energy: -120.512294 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -423.200943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.200943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.887362 (E_RNA) where: Base-Base interactions energy: -317.224 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.354 local terms energy: -123.309053 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 17.686 (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: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -602.048163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074403 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.007 local terms energy: -159.414415 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -566.247059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692046 (E_RNA) where: Base-Base interactions energy: -415.614 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.397 local terms energy: -150.680930 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -559.945149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679332 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -144.788 Base-Backbone interact. energy: -0.872 local terms energy: -149.694346 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -41.975 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -530.689677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.689677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.906903 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.339 local terms energy: -138.486931 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -538.747627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.747627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667315 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.352 local terms energy: -149.093718 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -44.434 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -542.695905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019583 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -145.636 Base-Backbone interact. energy: -1.253 local terms energy: -134.864455 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -39.332 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -516.222517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.019268 (E_RNA) where: Base-Base interactions energy: -381.233 where: short stacking energy: -136.460 Base-Backbone interact. energy: 0.344 local terms energy: -136.130273 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -496.366545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.366545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.655887 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -137.331 Base-Backbone interact. energy: 2.017 local terms energy: -131.238571 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -425.055909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.055909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.521045 (E_RNA) where: Base-Base interactions energy: -320.019 where: short stacking energy: -124.518 Base-Backbone interact. energy: 0.845 local terms energy: -126.347654 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 20.465 (S_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: 56 Temperature: 1.350000 Total energy: -465.939522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778457 (E_RNA) where: Base-Base interactions energy: -353.189 where: short stacking energy: -132.474 Base-Backbone interact. energy: 0.597 local terms energy: -116.186749 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -598.131124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.342796 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -167.185 Base-Backbone interact. energy: 1.943 local terms energy: -161.009600 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -568.887725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200833 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -155.901 Base-Backbone interact. energy: 0.224 local terms energy: -146.723272 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -553.502792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759637 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -148.881 Base-Backbone interact. energy: 0.857 local terms energy: -144.904949 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -42.738 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -543.334338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.334338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.776027 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -158.886 Base-Backbone interact. energy: 0.591 local terms energy: -137.222305 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -521.335539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.335539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.922758 (E_RNA) where: Base-Base interactions energy: -385.296 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.984 local terms energy: -139.127338 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -523.110702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.110702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784127 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -147.491 Base-Backbone interact. energy: 2.823 local terms energy: -138.055398 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -525.820542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296738 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -148.677 Base-Backbone interact. energy: 1.970 local terms energy: -128.796518 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -36.278 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -475.502101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.502101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056185 (E_RNA) where: Base-Base interactions energy: -349.013 where: short stacking energy: -140.648 Base-Backbone interact. energy: 0.029 local terms energy: -136.072369 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 9.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -414.725314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.725314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.703758 (E_RNA) where: Base-Base interactions energy: -308.722 where: short stacking energy: -119.329 Base-Backbone interact. energy: 0.972 local terms energy: -128.953839 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 21.978 (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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -438.781304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.781304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.636695 (E_RNA) where: Base-Base interactions energy: -325.813 where: short stacking energy: -123.725 Base-Backbone interact. energy: -0.146 local terms energy: -120.677198 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.883202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.883202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289822 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.012 local terms energy: -167.254682 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -559.823229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986859 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -154.115 Base-Backbone interact. energy: -1.712 local terms energy: -148.732701 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -549.421392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178627 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.558 local terms energy: -144.285636 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -540.993712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.993712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.541653 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.307 local terms energy: -143.006657 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -526.646325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.646325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.057549 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -144.131 Base-Backbone interact. energy: 0.271 local terms energy: -135.823587 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 5.411 (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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -516.472957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.472957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201817 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.662 local terms energy: -138.438521 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -521.370173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.792619 (E_RNA) where: Base-Base interactions energy: -387.823 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.053 local terms energy: -133.916933 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -493.307780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.307780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.237586 (E_RNA) where: Base-Base interactions energy: -373.467 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.267 local terms energy: -121.503314 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -453.688860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.688860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.974148 (E_RNA) where: Base-Base interactions energy: -333.856 where: short stacking energy: -127.363 Base-Backbone interact. energy: 0.231 local terms energy: -123.349114 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -421.551932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.551932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.338896 (E_RNA) where: Base-Base interactions energy: -313.531 where: short stacking energy: -114.565 Base-Backbone interact. energy: 1.108 local terms energy: -125.916643 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 16.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -605.487947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752500 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.011 local terms energy: -160.809022 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.479 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -560.077412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245383 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -154.508 Base-Backbone interact. energy: 2.694 local terms energy: -149.185264 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -551.297617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.297617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829724 (E_RNA) where: Base-Base interactions energy: -406.321 where: short stacking energy: -150.999 Base-Backbone interact. energy: 0.068 local terms energy: -145.576658 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -545.955973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.955973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530966 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -151.252 Base-Backbone interact. energy: 0.895 local terms energy: -140.987064 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -552.920768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215225 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.084 local terms energy: -143.672325 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -42.858 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: 59 Temperature: 1.150000 Total energy: -524.153989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.153989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.591445 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -146.278 Base-Backbone interact. energy: 0.016 local terms energy: -126.835403 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -36.868 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -496.179042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.179042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468970 (E_RNA) where: Base-Base interactions energy: -370.329 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.948 local terms energy: -129.709036 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -492.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.537239 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.308 local terms energy: -118.466540 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -38.127 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -465.566775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.566775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.605778 (E_RNA) where: Base-Base interactions energy: -341.984 where: short stacking energy: -123.572 Base-Backbone interact. energy: 2.776 local terms energy: -128.397185 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -30.395 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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -408.091775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.091775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.145734 (E_RNA) where: Base-Base interactions energy: -311.851 where: short stacking energy: -118.123 Base-Backbone interact. energy: 0.377 local terms energy: -115.672208 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 19.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -602.986201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.986201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274936 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.003 local terms energy: -165.303756 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -49.102 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -561.684263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025110 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -162.302 Base-Backbone interact. energy: 3.334 local terms energy: -145.366877 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -42.123 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -551.386987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.386987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.997621 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -153.519 Base-Backbone interact. energy: 0.557 local terms energy: -149.353236 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -40.467 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -550.019576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398665 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.346 local terms energy: -144.451245 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.379305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.379305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318721 (E_RNA) where: Base-Base interactions energy: -401.002 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.671 local terms energy: -143.645352 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -526.692467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.692467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.870599 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -139.800 Base-Backbone interact. energy: 2.673 local terms energy: -143.269535 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -488.261053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.261053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.673995 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -137.619 Base-Backbone interact. energy: 0.499 local terms energy: -134.766668 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -482.895270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.895270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.102990 (E_RNA) where: Base-Base interactions energy: -356.759 where: short stacking energy: -142.446 Base-Backbone interact. energy: -0.325 local terms energy: -130.019762 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 4.208 (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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -470.595169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.595169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.296442 (E_RNA) where: Base-Base interactions energy: -356.593 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.134 local terms energy: -117.568896 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -374.482937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.482937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.173318 (E_RNA) where: Base-Base interactions energy: -286.447 where: short stacking energy: -108.448 Base-Backbone interact. energy: 3.051 local terms energy: -113.777662 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 22.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -600.313274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435702 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.018 local terms energy: -160.624637 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.864 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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -563.932258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797689 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -162.294 Base-Backbone interact. energy: 0.715 local terms energy: -143.998383 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -42.396 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -552.649054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.649054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.467736 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -149.037 Base-Backbone interact. energy: 0.840 local terms energy: -146.710711 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -558.335098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998667 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -154.254 Base-Backbone interact. energy: 0.440 local terms energy: -151.301148 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -541.667373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.667373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567315 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -150.115 Base-Backbone interact. energy: 3.808 local terms energy: -148.350720 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -537.515918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.855124 (E_RNA) where: Base-Base interactions energy: -401.526 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.995 local terms energy: -135.333258 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -488.466634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.466634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.275874 (E_RNA) where: Base-Base interactions energy: -358.795 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.066 local terms energy: -130.414998 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.872 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -486.650925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.644329 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -127.706 Base-Backbone interact. energy: 1.318 local terms energy: -126.208840 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -463.465501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.465501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.665998 (E_RNA) where: Base-Base interactions energy: -338.009 where: short stacking energy: -120.951 Base-Backbone interact. energy: 0.391 local terms energy: -132.138951 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -410.898409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.898409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.946567 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -129.816 Base-Backbone interact. energy: 0.478 local terms energy: -119.545520 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 19.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -601.240455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454876 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.007 local terms energy: -162.127465 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -52.385 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -574.972405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390216 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -161.428 Base-Backbone interact. energy: 1.598 local terms energy: -153.627601 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -43.600 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -570.020346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.020346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.390833 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.795 local terms energy: -146.436108 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -41.638 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -547.687002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122075 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.719 local terms energy: -148.891560 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -541.297149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.297149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.423219 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -148.630 Base-Backbone interact. energy: 2.289 local terms energy: -139.204985 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -534.871746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.871746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550798 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -149.862 Base-Backbone interact. energy: 1.390 local terms energy: -154.369969 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -515.406041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.098651 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -139.360 Base-Backbone interact. energy: 0.020 local terms energy: -137.754074 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -479.922416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.922416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.212930 (E_RNA) where: Base-Base interactions energy: -356.535 where: short stacking energy: -136.787 Base-Backbone interact. energy: -0.363 local terms energy: -130.480375 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -478.251362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.251362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.072362 (E_RNA) where: Base-Base interactions energy: -357.770 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.410 local terms energy: -130.120476 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -391.479780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.479780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.434373 (E_RNA) where: Base-Base interactions energy: -296.452 where: short stacking energy: -107.896 Base-Backbone interact. energy: 0.600 local terms energy: -113.582468 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 17.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -620.139731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.139731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.509692 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.001 local terms energy: -178.272701 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -52.006 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -558.300499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669660 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -156.457 Base-Backbone interact. energy: 1.462 local terms energy: -140.926632 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -41.805 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -569.412159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.412159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617471 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.272 local terms energy: -145.999404 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -46.484 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: 63 Temperature: 1.050000 Total energy: -542.210473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.210473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.822129 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.919 local terms energy: -146.298909 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -41.657 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: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -541.661191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.661191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996849 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.003 local terms energy: -143.475122 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -38.117 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: 63 Temperature: 1.150000 Total energy: -542.034584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.034584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.603145 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -144.895 Base-Backbone interact. energy: 1.547 local terms energy: -147.496665 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -501.690194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.690194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.128507 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.158 local terms energy: -126.390178 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 2.438 (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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -491.347379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.347379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174233 (E_RNA) where: Base-Base interactions energy: -358.955 where: short stacking energy: -136.761 Base-Backbone interact. energy: -0.109 local terms energy: -136.608294 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -484.537278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.537278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.152350 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -133.985 Base-Backbone interact. energy: 0.170 local terms energy: -124.835482 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -393.179932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.179932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.775996 (E_RNA) where: Base-Base interactions energy: -294.928 where: short stacking energy: -115.036 Base-Backbone interact. energy: 0.084 local terms energy: -116.932179 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 18.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.363946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.363946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451602 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.005 local terms energy: -168.480340 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -574.379807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902151 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -162.167 Base-Backbone interact. energy: 1.682 local terms energy: -151.309044 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -562.698020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.698020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.108450 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.613 local terms energy: -151.847967 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -566.845963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988618 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.225 local terms energy: -138.962221 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -533.787168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189013 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -147.775 Base-Backbone interact. energy: 4.086 local terms energy: -139.593773 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -38.202 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: 64 Temperature: 1.150000 Total energy: -526.011999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.011999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.590849 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -144.579 Base-Backbone interact. energy: 0.026 local terms energy: -138.536899 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.962 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -498.102116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.102116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.839439 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.052 local terms energy: -138.246203 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -504.119625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.119625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.810175 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -138.431 Base-Backbone interact. energy: 0.390 local terms energy: -141.333921 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 3.691 (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: 64 Temperature: 1.300000 Total energy: -475.038428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.038428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.734608 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -132.690 Base-Backbone interact. energy: 0.633 local terms energy: -126.250231 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -382.466882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.792419 (E_RNA) where: Base-Base interactions energy: -293.843 where: short stacking energy: -116.120 Base-Backbone interact. energy: 0.826 local terms energy: -109.775555 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 20.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -602.251800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.391732 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.230 local terms energy: -160.093493 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -566.156087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.156087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835228 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -154.117 Base-Backbone interact. energy: -1.294 local terms energy: -153.857941 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -553.936780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.936780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.555611 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.664 local terms energy: -147.393136 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -555.002833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.331310 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -155.681 Base-Backbone interact. energy: 2.108 local terms energy: -143.372744 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -566.267915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.516752 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.036 local terms energy: -151.422465 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -526.193861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.193861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.892287 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -139.927 Base-Backbone interact. energy: 0.978 local terms energy: -141.304457 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -491.316302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.691934 (E_RNA) where: Base-Base interactions energy: -368.272 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.104 local terms energy: -127.511571 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -501.312703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.676196 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.523 local terms energy: -120.860439 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -487.077048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.893397 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -138.553 Base-Backbone interact. energy: 1.612 local terms energy: -135.444922 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -380.225954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.225954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.732005 (E_RNA) where: Base-Base interactions energy: -306.742 where: short stacking energy: -117.660 Base-Backbone interact. energy: 6.492 local terms energy: -106.482115 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 26.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -603.822214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049060 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.003 local terms energy: -163.471970 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -557.435090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166702 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.340 local terms energy: -147.336465 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -556.427834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.427834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762662 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -150.129 Base-Backbone interact. energy: 0.063 local terms energy: -146.687190 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -41.226 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -551.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011633 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.171 local terms energy: -150.186935 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -547.063429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.351869 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.657 local terms energy: -141.650564 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -38.988 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -560.394680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.646484 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.046 local terms energy: -158.945887 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -45.411 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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -499.697835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.697835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484079 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -138.571 Base-Backbone interact. energy: 2.384 local terms energy: -129.043451 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -486.944799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881394 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -138.410 Base-Backbone interact. energy: -0.135 local terms energy: -124.827791 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -485.937782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.937782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.688052 (E_RNA) where: Base-Base interactions energy: -348.162 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.313 local terms energy: -143.291011 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -367.524627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.524627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.171871 (E_RNA) where: Base-Base interactions energy: -280.848 where: short stacking energy: -116.452 Base-Backbone interact. energy: 3.159 local terms energy: -115.482337 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 25.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -603.869057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.961047 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.016 local terms energy: -162.864658 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.633 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: 67 Temperature: 0.950000 Total energy: -560.561406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.767244 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -153.163 Base-Backbone interact. energy: 3.462 local terms energy: -154.175635 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -42.401 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -556.829528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.111124 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.322 local terms energy: -154.424058 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -42.423 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: 67 Temperature: 1.050000 Total energy: -545.776419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.776419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.978229 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.240 local terms energy: -142.888241 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -526.089680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.069145 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -139.390 Base-Backbone interact. energy: -1.217 local terms energy: -134.780118 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -554.586521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.586521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956378 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.268 local terms energy: -155.892781 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -46.373 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: 67 Temperature: 1.200000 Total energy: -512.293787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.293787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380315 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -142.080 Base-Backbone interact. energy: 1.618 local terms energy: -147.103459 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -490.051536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.051536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.904835 (E_RNA) where: Base-Base interactions energy: -372.850 where: short stacking energy: -137.298 Base-Backbone interact. energy: 0.135 local terms energy: -121.190096 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -476.142349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.142349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.575114 (E_RNA) where: Base-Base interactions energy: -351.570 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.713 local terms energy: -126.292636 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -382.685581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.685581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.483205 (E_RNA) where: Base-Base interactions energy: -299.801 where: short stacking energy: -118.905 Base-Backbone interact. energy: 2.436 local terms energy: -109.118450 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 23.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -602.398219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768129 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.123 local terms energy: -167.059427 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.651 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -565.658790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.925559 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -152.011 Base-Backbone interact. energy: 1.030 local terms energy: -150.243760 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -41.432 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: 68 Temperature: 1.000000 Total energy: -563.326860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.754908 (E_RNA) where: Base-Base interactions energy: -410.651 where: short stacking energy: -156.888 Base-Backbone interact. energy: 0.309 local terms energy: -153.412091 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -41.813 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: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -543.372861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.819689 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -151.543 Base-Backbone interact. energy: 0.547 local terms energy: -141.155559 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.556 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -558.264435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794826 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.467 local terms energy: -147.109784 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -44.770 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -538.060499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.447572 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -149.789 Base-Backbone interact. energy: -1.148 local terms energy: -137.483736 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -527.315424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.315424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.054949 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -142.781 Base-Backbone interact. energy: 0.064 local terms energy: -148.543943 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -496.999169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.999169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.328376 (E_RNA) where: Base-Base interactions energy: -379.415 where: short stacking energy: -144.283 Base-Backbone interact. energy: 2.410 local terms energy: -129.058576 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -463.682792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.682792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.650814 (E_RNA) where: Base-Base interactions energy: -349.328 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.098 local terms energy: -120.224857 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -357.871911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.871911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.157734 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.632 local terms energy: -112.818663 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 16.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -606.058163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260765 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.046 local terms energy: -161.058969 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -555.656363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886464 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -150.240 Base-Backbone interact. energy: 1.043 local terms energy: -149.241140 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -38.266 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -558.955753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.209179 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -145.180 Base-Backbone interact. energy: 0.884 local terms energy: -156.774939 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -565.773604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918898 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.226 local terms energy: -140.689185 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -45.618 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -543.605805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.605805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583946 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.143 local terms energy: -147.352238 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -38.044 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -542.030907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.646578 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -149.780 Base-Backbone interact. energy: 0.188 local terms energy: -141.534263 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -536.256449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.256449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.692141 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -145.834 Base-Backbone interact. energy: 3.344 local terms energy: -136.547951 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -40.389 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: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -484.121205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.121205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.364433 (E_RNA) where: Base-Base interactions energy: -361.895 where: short stacking energy: -133.533 Base-Backbone interact. energy: 0.453 local terms energy: -129.201845 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -482.882821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.882821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.861929 (E_RNA) where: Base-Base interactions energy: -345.766 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.555 local terms energy: -140.446520 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -381.569055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.569055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.236869 (E_RNA) where: Base-Base interactions energy: -300.444 where: short stacking energy: -110.980 Base-Backbone interact. energy: -1.194 local terms energy: -94.243193 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 13.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -610.811388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.811388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.031817 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.002 local terms energy: -165.429699 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -567.956694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.956694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473543 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -157.702 Base-Backbone interact. energy: -1.541 local terms energy: -147.917491 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -580.300439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967274 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.167 local terms energy: -162.688601 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -548.373198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.373198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.588021 (E_RNA) where: Base-Base interactions energy: -404.204 where: short stacking energy: -153.824 Base-Backbone interact. energy: 2.795 local terms energy: -148.179349 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -536.599037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.599037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.297940 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -150.080 Base-Backbone interact. energy: 1.126 local terms energy: -136.864219 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -41.008 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -553.904684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407553 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -158.308 Base-Backbone interact. energy: 0.374 local terms energy: -144.471803 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -534.698753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.698753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167442 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -146.583 Base-Backbone interact. energy: 0.693 local terms energy: -148.027720 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -469.846061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.846061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.461372 (E_RNA) where: Base-Base interactions energy: -360.824 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.453 local terms energy: -118.705506 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -470.866346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.866346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.722454 (E_RNA) where: Base-Base interactions energy: -360.875 where: short stacking energy: -134.207 Base-Backbone interact. energy: 0.658 local terms energy: -114.261108 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -366.957484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.957484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.066923 (E_RNA) where: Base-Base interactions energy: -280.913 where: short stacking energy: -103.667 Base-Backbone interact. energy: 1.450 local terms energy: -103.603384 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 16.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -603.010244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.132455 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.086 local terms energy: -164.082320 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.087 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -583.513388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.634616 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.035 local terms energy: -166.253363 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.790 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: 71 Temperature: 1.000000 Total energy: -556.326436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.795608 (E_RNA) where: Base-Base interactions energy: -416.480 where: short stacking energy: -153.473 Base-Backbone interact. energy: 0.086 local terms energy: -140.580112 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -542.192389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.192389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176222 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -147.229 Base-Backbone interact. energy: 1.077 local terms energy: -149.580398 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -42.195 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -551.697693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448674 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.077 local terms energy: -152.993132 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -534.257839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.257839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.872949 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.619 local terms energy: -135.248802 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -543.574441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910970 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.448 local terms energy: -143.256537 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -487.239803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.239803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.994896 (E_RNA) where: Base-Base interactions energy: -366.299 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.017 local terms energy: -126.678379 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -10.176 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -473.929981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.929981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.756203 (E_RNA) where: Base-Base interactions energy: -345.319 where: short stacking energy: -129.499 Base-Backbone interact. energy: -0.224 local terms energy: -132.213116 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -376.430497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.430497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.116289 (E_RNA) where: Base-Base interactions energy: -285.638 where: short stacking energy: -115.674 Base-Backbone interact. energy: 2.552 local terms energy: -115.030600 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 21.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -586.724901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478593 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.056 local terms energy: -158.272340 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -46.452 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: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -591.608982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300969 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.036 local terms energy: -162.485483 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.032 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -556.924590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316497 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -156.059 Base-Backbone interact. energy: 0.196 local terms energy: -146.791079 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -533.723076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.723076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.241897 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.170 local terms energy: -133.696517 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -36.780 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -541.477335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.477335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712791 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.297 local terms energy: -139.618570 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -42.652 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -530.900825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.900825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.182102 (E_RNA) where: Base-Base interactions energy: -384.334 where: short stacking energy: -139.748 Base-Backbone interact. energy: 0.182 local terms energy: -147.030164 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -548.591075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.591075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.258181 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.153 local terms energy: -148.915192 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -491.172796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.172796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.988329 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.099 local terms energy: -124.469453 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -493.635774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.635774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.751021 (E_RNA) where: Base-Base interactions energy: -369.093 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.393 local terms energy: -129.342897 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -383.980608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.616902 (E_RNA) where: Base-Base interactions energy: -282.662 where: short stacking energy: -110.131 Base-Backbone interact. energy: 0.223 local terms energy: -125.077972 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 22.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -583.531709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734637 (E_RNA) where: Base-Base interactions energy: -432.083 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.517 local terms energy: -151.134253 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -601.895106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025929 (E_RNA) where: Base-Base interactions energy: -441.598 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.001 local terms energy: -160.426252 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -560.197381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672154 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.860 local terms energy: -149.380100 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -555.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361798 (E_RNA) where: Base-Base interactions energy: -407.079 where: short stacking energy: -152.880 Base-Backbone interact. energy: 0.139 local terms energy: -149.421890 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -529.217872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.217872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.641539 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -142.477 Base-Backbone interact. energy: 1.833 local terms energy: -134.348769 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -516.555281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.555281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.332441 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -133.533 Base-Backbone interact. energy: 0.848 local terms energy: -141.891122 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -531.562618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.562618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.806156 (E_RNA) where: Base-Base interactions energy: -391.628 where: short stacking energy: -136.851 Base-Backbone interact. energy: 0.040 local terms energy: -140.217943 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -38.975 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: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -473.097812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.097812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.835843 (E_RNA) where: Base-Base interactions energy: -359.925 where: short stacking energy: -140.731 Base-Backbone interact. energy: 1.756 local terms energy: -119.724248 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -472.690589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.903631 (E_RNA) where: Base-Base interactions energy: -358.629 where: short stacking energy: -137.659 Base-Backbone interact. energy: -0.146 local terms energy: -117.128832 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -374.208415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.208415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.726661 (E_RNA) where: Base-Base interactions energy: -276.064 where: short stacking energy: -102.967 Base-Backbone interact. energy: 0.827 local terms energy: -114.109833 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 13.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -608.060417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.223916 (E_RNA) where: Base-Base interactions energy: -454.559 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.033 local terms energy: -153.631687 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -51.763 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -581.084023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382664 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.060 local terms energy: -145.181512 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -565.317260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.589922 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.463 local terms energy: -154.695452 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -43.993 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -554.481478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667465 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -158.854 Base-Backbone interact. energy: 0.593 local terms energy: -144.932708 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -39.532 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -534.267176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.267176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729715 (E_RNA) where: Base-Base interactions energy: -394.371 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.134 local terms energy: -140.225081 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.875 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: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -512.452196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.452196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901037 (E_RNA) where: Base-Base interactions energy: -379.082 where: short stacking energy: -134.761 Base-Backbone interact. energy: -0.418 local terms energy: -133.400431 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -524.846890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.846890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.990453 (E_RNA) where: Base-Base interactions energy: -392.357 where: short stacking energy: -148.668 Base-Backbone interact. energy: 4.212 local terms energy: -136.844964 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.951 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: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -475.641033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.641033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.774921 (E_RNA) where: Base-Base interactions energy: -358.007 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.573 local terms energy: -124.347214 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -478.900657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.900657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.672620 (E_RNA) where: Base-Base interactions energy: -355.343 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.083 local terms energy: -128.245775 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -353.944683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.944683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.496110 (E_RNA) where: Base-Base interactions energy: -255.319 where: short stacking energy: -101.121 Base-Backbone interact. energy: 0.800 local terms energy: -117.467124 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 17.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -607.254683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625746 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.017 local terms energy: -166.220255 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -571.021416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.021416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187202 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.013 local terms energy: -152.579320 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -42.366 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -572.296211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.296211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.618764 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.009 local terms energy: -153.007746 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -543.404023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.404023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.009969 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -146.709 Base-Backbone interact. energy: 1.244 local terms energy: -143.054017 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -546.801743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.886400 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -144.556 Base-Backbone interact. energy: -0.278 local terms energy: -151.076760 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -43.246 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -527.155104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.155104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.537684 (E_RNA) where: Base-Base interactions energy: -397.697 where: short stacking energy: -150.430 Base-Backbone interact. energy: 0.093 local terms energy: -129.934099 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -507.528826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.528826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.503102 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.173 local terms energy: -130.441105 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -463.829580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.829580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.411455 (E_RNA) where: Base-Base interactions energy: -338.609 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.004 local terms energy: -127.798729 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -456.353859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.353859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.107047 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -134.704 Base-Backbone interact. energy: -0.361 local terms energy: -121.780186 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 13.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -359.360420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.360420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.468317 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.317 local terms energy: -117.401859 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 21.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -607.751296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860615 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.001 local terms energy: -158.890462 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -575.058555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306068 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.711 local terms energy: -160.413753 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -576.503745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679776 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -159.722 Base-Backbone interact. energy: 1.365 local terms energy: -158.629911 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -48.816 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: 76 Temperature: 1.050000 Total energy: -546.803905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.314291 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -149.921 Base-Backbone interact. energy: 0.943 local terms energy: -134.990247 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -552.971021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.971021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.352775 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -152.418 Base-Backbone interact. energy: 1.055 local terms energy: -150.264971 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -535.224502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.224502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.514600 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.194 local terms energy: -140.548763 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -38.295 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -472.282107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.282107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.650811 (E_RNA) where: Base-Base interactions energy: -357.292 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.045 local terms energy: -118.313185 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 3.369 (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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -492.577503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.577503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.878413 (E_RNA) where: Base-Base interactions energy: -362.986 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.291 local terms energy: -131.601605 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -466.110961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.110961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.612225 (E_RNA) where: Base-Base interactions energy: -355.693 where: short stacking energy: -133.941 Base-Backbone interact. energy: 0.381 local terms energy: -123.377754 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 12.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -362.591758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.591758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.897974 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.457 local terms energy: -129.510061 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 16.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -604.196832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259558 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.001 local terms energy: -167.908879 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -49.438 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -591.070798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.070798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.320736 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.157 local terms energy: -166.619864 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.767 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -572.598769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.551995 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -157.039 Base-Backbone interact. energy: 1.311 local terms energy: -164.207102 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.953 (S_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: 77 Temperature: 1.050000 Total energy: -550.805803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.805803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978621 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -150.982 Base-Backbone interact. energy: 0.141 local terms energy: -140.402034 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -40.709 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: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -534.186415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.800488 (E_RNA) where: Base-Base interactions energy: -391.895 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.534 local terms energy: -142.371435 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -40.674 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: 77 Temperature: 1.150000 Total energy: -536.866666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.866666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.473476 (E_RNA) where: Base-Base interactions energy: -393.220 where: short stacking energy: -145.789 Base-Backbone interact. energy: 1.202 local terms energy: -145.455163 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -40.709 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -473.629587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.629587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.434462 (E_RNA) where: Base-Base interactions energy: -340.645 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.026 local terms energy: -136.763120 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -508.332633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.332633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.953582 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -151.746 Base-Backbone interact. energy: 3.590 local terms energy: -123.942026 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -461.873244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.873244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.334650 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.604 local terms energy: -128.658066 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 6.461 (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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -370.433325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.433325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.492044 (E_RNA) where: Base-Base interactions energy: -278.883 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.007 local terms energy: -104.601627 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 13.059 (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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.047981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066076 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.005 local terms energy: -162.913186 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -600.330918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.636299 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.006 local terms energy: -159.789463 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -557.012350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301973 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -154.338 Base-Backbone interact. energy: 0.513 local terms energy: -149.213509 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -551.940407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.940407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249106 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -154.870 Base-Backbone interact. energy: 2.008 local terms energy: -142.833470 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -534.524791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.524791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.863376 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -154.700 Base-Backbone interact. energy: 2.539 local terms energy: -138.547116 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -528.466815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.466815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.242246 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.150 local terms energy: -129.989282 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -37.515 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -530.874116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.874116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.895555 (E_RNA) where: Base-Base interactions energy: -390.170 where: short stacking energy: -149.293 Base-Backbone interact. energy: -1.182 local terms energy: -140.544003 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -456.977851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.977851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.378756 (E_RNA) where: Base-Base interactions energy: -325.301 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.681 local terms energy: -135.396352 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 4.401 (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: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -462.915684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.915684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378375 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.104 local terms energy: -134.639102 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -369.948054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.948054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.437315 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -100.410 Base-Backbone interact. energy: 1.442 local terms energy: -121.763967 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 15.489 (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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -597.200088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.200088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354178 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -170.284 Base-Backbone interact. energy: 0.006 local terms energy: -155.784443 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -604.213485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.213485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521184 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.042 local terms energy: -163.444178 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -555.462848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.889412 (E_RNA) where: Base-Base interactions energy: -413.150 where: short stacking energy: -152.778 Base-Backbone interact. energy: 1.940 local terms energy: -144.679416 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -42.167 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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -547.614244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153102 (E_RNA) where: Base-Base interactions energy: -405.264 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.198 local terms energy: -142.691354 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -532.557890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.557890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.826058 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.809 local terms energy: -143.996775 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -542.312674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.312674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.522876 (E_RNA) where: Base-Base interactions energy: -407.482 where: short stacking energy: -147.079 Base-Backbone interact. energy: 0.502 local terms energy: -135.542217 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -514.200850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.200850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.654121 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -142.997 Base-Backbone interact. energy: 0.180 local terms energy: -128.845080 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -478.755365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.755365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.869742 (E_RNA) where: Base-Base interactions energy: -357.838 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.358 local terms energy: -129.357247 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -470.856442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.856442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.689102 (E_RNA) where: Base-Base interactions energy: -341.420 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.172 local terms energy: -132.097392 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -40.464 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -366.002021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.002021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.623102 (E_RNA) where: Base-Base interactions energy: -292.920 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.139 local terms energy: -89.564232 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 16.621 (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: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.196304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.196304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413035 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.290 local terms energy: -164.122015 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -51.279 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.092051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.092051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632477 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.036 local terms energy: -160.581727 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -557.046605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649016 (E_RNA) where: Base-Base interactions energy: -407.889 where: short stacking energy: -155.724 Base-Backbone interact. energy: 0.558 local terms energy: -150.318435 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -41.680 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -549.296624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.296624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445350 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -153.339 Base-Backbone interact. energy: 0.135 local terms energy: -142.154291 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -43.852 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -541.720537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313941 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.439 local terms energy: -142.820349 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -39.571 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -542.095826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.095826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.552742 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -148.488 Base-Backbone interact. energy: -1.062 local terms energy: -137.994371 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -516.344429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.344429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.474959 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.044 local terms energy: -123.317940 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -480.042022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.042022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266093 (E_RNA) where: Base-Base interactions energy: -369.018 where: short stacking energy: -135.779 Base-Backbone interact. energy: 0.267 local terms energy: -117.514658 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -36.788 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -462.712185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.712185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.190295 (E_RNA) where: Base-Base interactions energy: -338.767 where: short stacking energy: -125.028 Base-Backbone interact. energy: 1.113 local terms energy: -130.536380 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -385.062161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.062161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.464711 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -109.048 Base-Backbone interact. energy: 0.578 local terms energy: -107.692496 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -610.558732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.558732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713893 (E_RNA) where: Base-Base interactions energy: -443.441 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.587 local terms energy: -166.685557 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -586.106533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391044 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.295 local terms energy: -160.733173 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -554.914884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.521117 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -157.134 Base-Backbone interact. energy: 0.022 local terms energy: -144.212624 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -41.055 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: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -557.279081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.257873 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.146 local terms energy: -147.422676 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -546.189377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650062 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.518 local terms energy: -141.356320 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -542.915462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.915462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.096370 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -150.695 Base-Backbone interact. energy: 1.054 local terms energy: -142.875804 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -40.175 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -517.900280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.900280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.910581 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -149.872 Base-Backbone interact. energy: 1.112 local terms energy: -128.897389 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 1.010 (S_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: -473.348320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.348320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.912500 (E_RNA) where: Base-Base interactions energy: -362.267 where: short stacking energy: -133.636 Base-Backbone interact. energy: 0.411 local terms energy: -114.055674 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -37.218 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: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -462.141653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.505404 (E_RNA) where: Base-Base interactions energy: -339.688 where: short stacking energy: -132.113 Base-Backbone interact. energy: -1.747 local terms energy: -126.202867 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -374.303113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.303113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.337379 (E_RNA) where: Base-Base interactions energy: -278.377 where: short stacking energy: -115.431 Base-Backbone interact. energy: 0.745 local terms energy: -117.705045 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 21.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -603.762644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.762644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020007 (E_RNA) where: Base-Base interactions energy: -441.570 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.001 local terms energy: -162.449060 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -606.953832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.953832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.332389 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.002 local terms energy: -168.463263 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.379 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -560.215273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512642 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.132 local terms energy: -142.700149 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -544.696697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.696697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262852 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -144.514 Base-Backbone interact. energy: 0.910 local terms energy: -147.873471 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -544.661112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.661112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178142 (E_RNA) where: Base-Base interactions energy: -401.498 where: short stacking energy: -149.578 Base-Backbone interact. energy: 1.261 local terms energy: -144.940652 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -536.077573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.587574 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.248 local terms energy: -130.523339 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -503.984005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.984005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.213333 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.629 local terms energy: -137.159910 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -515.939887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.939887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.353630 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -136.199 Base-Backbone interact. energy: 3.460 local terms energy: -136.904389 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -465.938393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.938393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.499405 (E_RNA) where: Base-Base interactions energy: -345.262 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.326 local terms energy: -127.910992 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -364.231822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.231822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.456914 (E_RNA) where: Base-Base interactions energy: -280.556 where: short stacking energy: -109.259 Base-Backbone interact. energy: -0.435 local terms energy: -108.258851 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 23.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -604.132042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.132042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.624912 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.213 local terms energy: -162.994562 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.454 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -599.544431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.544431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.883860 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -166.496498 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -52.035 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -579.537714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964764 (E_RNA) where: Base-Base interactions energy: -419.010 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.215 local terms energy: -160.740346 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -42.119 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: 83 Temperature: 1.050000 Total energy: -550.426451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.426451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.041749 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -149.740 Base-Backbone interact. energy: 1.055 local terms energy: -144.476701 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -539.981856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.288962 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -147.118 Base-Backbone interact. energy: 0.810 local terms energy: -142.358912 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -496.073298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.073298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663993 (E_RNA) where: Base-Base interactions energy: -366.243 where: short stacking energy: -136.615 Base-Backbone interact. energy: 0.661 local terms energy: -134.081546 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -526.933210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.933210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452938 (E_RNA) where: Base-Base interactions energy: -395.186 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.105 local terms energy: -132.576657 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -508.202487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.202487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.679388 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -141.398 Base-Backbone interact. energy: 0.797 local terms energy: -135.190670 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -38.484 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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -462.472932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.472932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.223922 (E_RNA) where: Base-Base interactions energy: -336.969 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.064 local terms energy: -130.190943 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -365.798340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.798340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595655 (E_RNA) where: Base-Base interactions energy: -276.544 where: short stacking energy: -101.438 Base-Backbone interact. energy: -1.253 local terms energy: -105.798485 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 17.797 (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: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -605.115858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.115858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310046 (E_RNA) where: Base-Base interactions energy: -444.351 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.001 local terms energy: -160.958188 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -594.414410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.414410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491724 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.004 local terms energy: -162.186484 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -48.896 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -562.236418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502703 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.652 local terms energy: -147.889965 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -559.277346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450688 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.590 local terms energy: -147.795602 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.520 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -497.988861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.988861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275167 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -140.307 Base-Backbone interact. energy: -0.407 local terms energy: -127.653515 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -526.805799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.805799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321428 (E_RNA) where: Base-Base interactions energy: -388.668 where: short stacking energy: -150.975 Base-Backbone interact. energy: 0.386 local terms energy: -142.039419 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -43.083 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -524.465444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.998265 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.315 local terms energy: -130.444993 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -507.511946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.511946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.527345 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -139.926 Base-Backbone interact. energy: 2.282 local terms energy: -134.470524 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -390.412819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.412819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.426409 (E_RNA) where: Base-Base interactions energy: -284.662 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.160 local terms energy: -121.604930 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 16.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -454.302976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.302976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.090506 (E_RNA) where: Base-Base interactions energy: -341.361 where: short stacking energy: -125.565 Base-Backbone interact. energy: -0.917 local terms energy: -120.812018 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -612.798881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.798881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.243380 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.122 local terms energy: -172.408272 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -612.921607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.921607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.169886 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.000 local terms energy: -169.117621 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -549.025852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988010 (E_RNA) where: Base-Base interactions energy: -405.191 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.755 local terms energy: -144.041832 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -554.752782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499461 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -152.796 Base-Backbone interact. energy: 0.700 local terms energy: -145.961167 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -43.334 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -489.232277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.626238 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -140.170 Base-Backbone interact. energy: 0.064 local terms energy: -144.320872 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -537.212845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.212845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485630 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.182 local terms energy: -138.685383 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -527.100042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.428545 (E_RNA) where: Base-Base interactions energy: -390.604 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.101 local terms energy: -136.724160 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -41.643 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -519.382707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.382707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602992 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -144.549 Base-Backbone interact. energy: 0.972 local terms energy: -131.616287 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 2.220 (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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -382.724358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.724358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.958167 (E_RNA) where: Base-Base interactions energy: -281.146 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.916 local terms energy: -120.896835 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 20.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -462.083059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.083059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.890981 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -137.613 Base-Backbone interact. energy: -1.029 local terms energy: -121.876566 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -608.149557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.149557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.324388 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.001 local terms energy: -166.504053 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.505 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -604.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293732 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.001 local terms energy: -165.788114 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -51.981 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -557.184117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.627193 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.801 local terms energy: -142.528598 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -39.066 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -565.247190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823302 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.429 local terms energy: -143.806521 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -545.028985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.028985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.414833 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -157.813 Base-Backbone interact. energy: 0.137 local terms energy: -141.216744 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -500.769906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.769906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.700984 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -138.531 Base-Backbone interact. energy: 1.173 local terms energy: -132.010946 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -534.955158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.955158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453518 (E_RNA) where: Base-Base interactions energy: -400.274 where: short stacking energy: -149.656 Base-Backbone interact. energy: -1.291 local terms energy: -133.888234 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -507.548307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.548307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709479 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.037 local terms energy: -127.936033 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -477.487114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.157068 (E_RNA) where: Base-Base interactions energy: -356.762 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.680 local terms energy: -124.714883 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 4.670 (S_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: 86 Temperature: 1.350000 Total energy: -381.935185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.935185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.742485 (E_RNA) where: Base-Base interactions energy: -289.105 where: short stacking energy: -108.434 Base-Backbone interact. energy: 0.919 local terms energy: -113.556485 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 19.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -607.284341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.284341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717792 (E_RNA) where: Base-Base interactions energy: -438.732 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.001 local terms energy: -168.984987 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -601.017476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.017476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316354 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.001 local terms energy: -158.460060 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -555.341852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661262 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -158.284 Base-Backbone interact. energy: 1.798 local terms energy: -144.868833 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -40.615 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: 87 Temperature: 1.050000 Total energy: -559.071700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.125673 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.262 local terms energy: -144.979008 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -558.383173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.852799 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.604 local terms energy: -141.522368 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -41.442 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: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -526.196385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.196385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.461789 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -144.606 Base-Backbone interact. energy: 0.605 local terms energy: -142.993634 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -496.139049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.139049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.575375 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.475 local terms energy: -141.032970 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -517.449967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.283431 (E_RNA) where: Base-Base interactions energy: -381.554 where: short stacking energy: -142.715 Base-Backbone interact. energy: 0.794 local terms energy: -137.523244 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -463.465549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.465549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.867063 (E_RNA) where: Base-Base interactions energy: -356.104 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.343 local terms energy: -108.419671 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -353.311240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.311240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.058007 (E_RNA) where: Base-Base interactions energy: -264.977 where: short stacking energy: -106.269 Base-Backbone interact. energy: 5.717 local terms energy: -117.797940 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 23.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -608.487075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.487075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560678 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.000 local terms energy: -168.591759 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.264 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: 88 Temperature: 0.950000 Total energy: -603.953679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277158 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.000 local terms energy: -163.595408 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -559.797728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107125 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -158.632 Base-Backbone interact. energy: 4.249 local terms energy: -156.232764 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -541.775115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.775115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.578740 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -152.699 Base-Backbone interact. energy: 2.014 local terms energy: -141.193412 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -39.132 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -530.419065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.419065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.597155 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -142.128 Base-Backbone interact. energy: -0.323 local terms energy: -135.026935 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.848 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -555.312009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.312009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482470 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -158.639 Base-Backbone interact. energy: 1.124 local terms energy: -143.250955 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -44.005 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: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -515.148699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.733565 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.075 local terms energy: -118.501549 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -37.948 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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -480.106300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.106300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.121761 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.418 local terms energy: -126.317048 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -358.384476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.384476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.325123 (E_RNA) where: Base-Base interactions energy: -264.725 where: short stacking energy: -105.844 Base-Backbone interact. energy: -0.996 local terms energy: -111.604228 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 18.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -437.654714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.380669 (E_RNA) where: Base-Base interactions energy: -328.374 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.070 local terms energy: -110.936372 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -606.916059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997297 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.000 local terms energy: -164.157823 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -596.113207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.595886 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -163.717649 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.064 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -560.700572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.228652 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.168 local terms energy: -136.911280 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -43.081 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -544.778473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.778473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.476740 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.318 local terms energy: -139.656823 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -37.733 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -531.431455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.431455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.939611 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.988 local terms energy: -131.336329 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -493.202413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.202413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.851680 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -145.491 Base-Backbone interact. energy: 0.233 local terms energy: -122.656383 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -528.786334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.366008 (E_RNA) where: Base-Base interactions energy: -403.980 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.002 local terms energy: -130.283509 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -447.278289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.278289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.063201 (E_RNA) where: Base-Base interactions energy: -327.498 where: short stacking energy: -126.652 Base-Backbone interact. energy: -1.866 local terms energy: -123.699596 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -343.200658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.200658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.400026 (E_RNA) where: Base-Base interactions energy: -262.464 where: short stacking energy: -86.990 Base-Backbone interact. energy: 0.143 local terms energy: -99.079245 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 18.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -434.407634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.407634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.489440 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -129.984 Base-Backbone interact. energy: 1.124 local terms energy: -110.398791 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -612.039927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.039927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341169 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -173.828 Base-Backbone interact. energy: -0.012 local terms energy: -172.844305 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -596.115665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248777 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.239 local terms energy: -159.518640 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -568.288245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.288245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428596 (E_RNA) where: Base-Base interactions energy: -412.859 where: short stacking energy: -159.563 Base-Backbone interact. energy: 4.107 local terms energy: -159.676336 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -546.033699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.343204 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -142.273 Base-Backbone interact. energy: 1.395 local terms energy: -149.471075 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -541.206499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.206499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.402719 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -149.823 Base-Backbone interact. energy: 1.106 local terms energy: -135.221074 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -502.340983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.340983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.989853 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -145.391 Base-Backbone interact. energy: 0.393 local terms energy: -141.670478 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -517.884476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.884476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.196549 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.035 local terms energy: -129.312140 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.726 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: 90 Temperature: 1.250000 Total energy: -466.852257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.852257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.790777 (E_RNA) where: Base-Base interactions energy: -343.704 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.559 local terms energy: -127.527290 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -439.821689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.821689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.578758 (E_RNA) where: Base-Base interactions energy: -327.000 where: short stacking energy: -120.691 Base-Backbone interact. energy: 1.613 local terms energy: -117.191563 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 2.757 (S_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: 90 Temperature: 1.350000 Total energy: -353.052963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.052963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.899706 (E_RNA) where: Base-Base interactions energy: -249.004 where: short stacking energy: -97.968 Base-Backbone interact. energy: -1.097 local terms energy: -123.798134 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 20.847 (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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -612.046267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.046267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049048 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.001 local terms energy: -173.291416 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -599.763487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619272 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.164 local terms energy: -163.850300 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.856 (S_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: 91 Temperature: 1.000000 Total energy: -564.601321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.937449 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -154.674 Base-Backbone interact. energy: 1.726 local terms energy: -148.801575 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -42.107 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: 91 Temperature: 1.050000 Total energy: -566.563328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.245208 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.194 local terms energy: -154.740936 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -536.780761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.239131 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.798 local terms energy: -144.640441 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -37.733 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -519.444826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.444826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.409378 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.055 local terms energy: -136.329521 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -501.636000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.636000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243022 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.300 local terms energy: -131.999950 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -476.380874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.380874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.758539 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -130.997 Base-Backbone interact. energy: -1.688 local terms energy: -121.342507 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -427.085248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.085248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.309295 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -121.035 Base-Backbone interact. energy: 14.431 local terms energy: -117.166653 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -326.830630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.830630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.678857 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -94.195 Base-Backbone interact. energy: 5.222 local terms energy: -110.449200 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 18.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -615.624234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.624234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.819533 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.002 local terms energy: -169.456066 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -51.172 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -603.011469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049068 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.575 local terms energy: -154.355465 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -567.132659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.132659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.367539 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.068 local terms energy: -149.713467 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -550.082390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464343 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.648 local terms energy: -145.431666 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -538.265422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.314323 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -137.339 Base-Backbone interact. energy: 0.055 local terms energy: -137.287401 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -516.880968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.880968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.637837 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -136.775 Base-Backbone interact. energy: 0.314 local terms energy: -137.957871 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -479.255619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.255619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.861993 (E_RNA) where: Base-Base interactions energy: -365.088 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.974 local terms energy: -121.800527 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -480.697185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.697185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512906 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.063 local terms energy: -130.614400 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -329.751296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.751296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.262351 (E_RNA) where: Base-Base interactions energy: -249.947 where: short stacking energy: -88.283 Base-Backbone interact. energy: 2.237 local terms energy: -99.310916 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 15.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -440.172458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.172458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325008 (E_RNA) where: Base-Base interactions energy: -333.390 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.055 local terms energy: -111.880315 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -612.609919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.609919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.815828 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.001 local terms energy: -171.447409 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.065 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: 93 Temperature: 0.950000 Total energy: -600.572997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937571 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.001 local terms energy: -161.644088 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -573.022672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238729 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.063 local terms energy: -149.110841 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -542.531293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.912860 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -156.086 Base-Backbone interact. energy: 0.972 local terms energy: -135.115046 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -546.266674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.641956 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -146.582 Base-Backbone interact. energy: 1.746 local terms energy: -144.937259 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -41.756 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -534.609141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.609141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.113096 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.082 local terms energy: -137.619522 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -38.839 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: 93 Temperature: 1.200000 Total energy: -458.396760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.396760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.921176 (E_RNA) where: Base-Base interactions energy: -347.148 where: short stacking energy: -126.932 Base-Backbone interact. energy: -1.395 local terms energy: -118.378055 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 8.524 (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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -494.242812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.242812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.825280 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.145 local terms energy: -136.939128 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -371.398565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.398565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.307954 (E_RNA) where: Base-Base interactions energy: -279.438 where: short stacking energy: -93.487 Base-Backbone interact. energy: 2.599 local terms energy: -98.469266 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -23.188 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -421.576790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.576790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.168007 (E_RNA) where: Base-Base interactions energy: -309.320 where: short stacking energy: -116.075 Base-Backbone interact. energy: 0.127 local terms energy: -117.975258 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -608.716726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.716726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.323112 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.004 local terms energy: -171.176658 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -51.874 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.636255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.636255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960038 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.000 local terms energy: -165.112892 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -551.442273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768445 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.224 local terms energy: -145.293543 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -558.152885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.221410 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.420 local terms energy: -142.664008 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -42.406 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -541.192551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.192551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025578 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -146.637 Base-Backbone interact. energy: 2.174 local terms energy: -140.919687 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -543.312671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.312671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.933001 (E_RNA) where: Base-Base interactions energy: -392.967 where: short stacking energy: -147.791 Base-Backbone interact. energy: 2.263 local terms energy: -153.228630 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -40.194 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: 94 Temperature: 1.200000 Total energy: -496.041272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.041272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.379805 (E_RNA) where: Base-Base interactions energy: -385.144 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.137 local terms energy: -115.043475 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -11.061 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -494.444484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.444484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709203 (E_RNA) where: Base-Base interactions energy: -373.149 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.815 local terms energy: -124.745189 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 4.265 (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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -411.414329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.414329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.620683 (E_RNA) where: Base-Base interactions energy: -307.842 where: short stacking energy: -120.862 Base-Backbone interact. energy: 2.612 local terms energy: -119.390748 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 13.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -371.210607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.210607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.542197 (E_RNA) where: Base-Base interactions energy: -280.598 where: short stacking energy: -105.837 Base-Backbone interact. energy: 0.109 local terms energy: -98.053655 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -609.703750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.909708 (E_RNA) where: Base-Base interactions energy: -445.884 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.000 local terms energy: -164.025023 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.458 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -589.550287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167797 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.042 local terms energy: -152.613974 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.650 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -540.450681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825082 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -149.431 Base-Backbone interact. energy: 1.514 local terms energy: -132.551687 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -565.448621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.787336 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -157.793 Base-Backbone interact. energy: 2.913 local terms energy: -150.596153 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -548.664436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184755 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.220 local terms energy: -148.845573 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -506.007505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.950539 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -138.376 Base-Backbone interact. energy: 1.299 local terms energy: -131.793402 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -541.995870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.995870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585346 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.171 local terms energy: -133.812382 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -40.913 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -430.322941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.575097 (E_RNA) where: Base-Base interactions energy: -309.786 where: short stacking energy: -107.905 Base-Backbone interact. energy: 0.245 local terms energy: -124.033400 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -456.204644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.204644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.241675 (E_RNA) where: Base-Base interactions energy: -354.145 where: short stacking energy: -121.888 Base-Backbone interact. energy: -1.266 local terms energy: -103.831000 where: bonds (distance) C4'-P energy: -7.956 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -338.127915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.127915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.521995 (E_RNA) where: Base-Base interactions energy: -251.478 where: short stacking energy: -87.874 Base-Backbone interact. energy: -0.087 local terms energy: -93.957361 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -614.499260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.499260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.725973 (E_RNA) where: Base-Base interactions energy: -443.666 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.157 local terms energy: -170.903642 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -593.514072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.514072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254978 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.042 local terms energy: -157.799545 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -550.123980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.123980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.475494 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.187 local terms energy: -139.265661 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -42.523 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -573.401675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641981 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.293 local terms energy: -142.039082 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -543.834384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.587129 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.395 local terms energy: -146.673793 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -39.590 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -493.317715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.317715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.166937 (E_RNA) where: Base-Base interactions energy: -356.785 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.678 local terms energy: -141.704209 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -522.825852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.825852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.019955 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -151.115 Base-Backbone interact. energy: 4.495 local terms energy: -125.718435 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -429.960002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.960002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.209927 (E_RNA) where: Base-Base interactions energy: -332.649 where: short stacking energy: -123.709 Base-Backbone interact. energy: 1.136 local terms energy: -102.697767 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -479.151526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.151526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049263 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -134.058 Base-Backbone interact. energy: -1.468 local terms energy: -131.319610 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -316.591093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.591093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.318610 (E_RNA) where: Base-Base interactions energy: -232.160 where: short stacking energy: -91.506 Base-Backbone interact. energy: 0.058 local terms energy: -106.216468 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 21.728 (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: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -613.107878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.107878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.446459 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.001 local terms energy: -172.899306 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -604.277635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.277635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.487453 (E_RNA) where: Base-Base interactions energy: -444.943 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.123 local terms energy: -159.422062 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -552.299130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.299130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893845 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -156.739 Base-Backbone interact. energy: 0.340 local terms energy: -145.902997 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -38.546 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -566.687035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.687035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049472 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -157.488 Base-Backbone interact. energy: 1.007 local terms energy: -148.950550 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -541.874643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.874643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.835783 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -147.515 Base-Backbone interact. energy: -0.568 local terms energy: -155.292429 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -513.199943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.199943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629970 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -141.359 Base-Backbone interact. energy: 2.342 local terms energy: -128.794822 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -39.454 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -510.024128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.024128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080852 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.692 local terms energy: -136.911253 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 1.057 (S_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: -474.914615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.914615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.438442 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -133.826 Base-Backbone interact. energy: -1.197 local terms energy: -120.629846 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -417.961095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.961095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.458999 (E_RNA) where: Base-Base interactions energy: -310.766 where: short stacking energy: -113.472 Base-Backbone interact. energy: 1.621 local terms energy: -115.313402 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -314.439900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.439900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520512 (E_RNA) where: Base-Base interactions energy: -227.855 where: short stacking energy: -82.360 Base-Backbone interact. energy: -0.581 local terms energy: -93.084406 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -608.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321423 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.004 local terms energy: -172.328052 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -593.119604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412665 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.021 local terms energy: -156.882403 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -574.292458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.292458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790758 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.352 local terms energy: -155.035889 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -550.784836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.784836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.114925 (E_RNA) where: Base-Base interactions energy: -408.151 where: short stacking energy: -153.521 Base-Backbone interact. energy: 0.303 local terms energy: -143.267162 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -539.376231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.148972 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -151.748 Base-Backbone interact. energy: -1.249 local terms energy: -145.112166 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -41.219 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: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -531.524849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.524849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.297695 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -141.533 Base-Backbone interact. energy: 1.416 local terms energy: -135.975630 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 2.773 (S_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: 98 Temperature: 1.200000 Total energy: -515.890925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.890925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.592392 (E_RNA) where: Base-Base interactions energy: -382.720 where: short stacking energy: -136.164 Base-Backbone interact. energy: 2.478 local terms energy: -136.350241 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -493.279654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.279654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.525982 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.671 local terms energy: -134.952066 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -428.459320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.459320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.859538 (E_RNA) where: Base-Base interactions energy: -313.110 where: short stacking energy: -108.101 Base-Backbone interact. energy: -0.309 local terms energy: -119.440436 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -333.838750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.838750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.238014 (E_RNA) where: Base-Base interactions energy: -247.226 where: short stacking energy: -93.308 Base-Backbone interact. energy: -2.706 local terms energy: -102.305985 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 18.399 (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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -614.157750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.356945 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -176.439 Base-Backbone interact. energy: -0.001 local terms energy: -165.238628 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.722 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -604.355375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649043 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.003 local terms energy: -164.492728 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -570.808446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.224687 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.209 local terms energy: -146.516581 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -547.394049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.394049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.568486 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -152.588 Base-Backbone interact. energy: 0.380 local terms energy: -134.009681 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -538.165311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.165311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588684 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -144.170 Base-Backbone interact. energy: 0.888 local terms energy: -138.529515 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -36.459 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -526.446886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.446886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597020 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -143.777 Base-Backbone interact. energy: 0.703 local terms energy: -136.809372 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -520.706543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.706543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982208 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -140.112 Base-Backbone interact. energy: -0.356 local terms energy: -124.743606 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -40.277 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -510.282246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.282246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.829574 (E_RNA) where: Base-Base interactions energy: -376.982 where: short stacking energy: -141.223 Base-Backbone interact. energy: -1.394 local terms energy: -133.452655 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -39.969 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -401.778331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.778331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.866225 (E_RNA) where: Base-Base interactions energy: -285.509 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.486 local terms energy: -127.871038 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 12.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -335.028938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.028938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.783562 (E_RNA) where: Base-Base interactions energy: -251.360 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.460 local terms energy: -95.963898 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 12.755 (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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -610.520560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.899053 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.001 local terms energy: -172.233768 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.872 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: 100 Temperature: 0.950000 Total energy: -608.668063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.901287 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.000 local terms energy: -165.269571 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -560.816881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570343 (E_RNA) where: Base-Base interactions energy: -413.898 where: short stacking energy: -155.475 Base-Backbone interact. energy: 0.298 local terms energy: -148.260272 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -563.998638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664761 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.026 local terms energy: -144.883817 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -531.873597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418439 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.634 local terms energy: -136.485460 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -522.146679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.146679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.398281 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -140.165 Base-Backbone interact. energy: 3.661 local terms energy: -134.598006 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -519.795811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.390808 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.306 local terms energy: -130.456091 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -39.318 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -507.651414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.651414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.043700 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -132.862 Base-Backbone interact. energy: -0.483 local terms energy: -128.930097 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -410.704849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.704849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.061832 (E_RNA) where: Base-Base interactions energy: -316.482 where: short stacking energy: -116.745 Base-Backbone interact. energy: 7.168 local terms energy: -109.747299 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 8.357 (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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -369.901182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.901182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.732604 (E_RNA) where: Base-Base interactions energy: -282.989 where: short stacking energy: -94.044 Base-Backbone interact. energy: 0.379 local terms energy: -100.122003 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 12.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -604.935162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.935162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175861 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.007 local terms energy: -163.092777 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -598.108388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.108388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.362594 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.001 local terms energy: -166.130486 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.940 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: 101 Temperature: 1.000000 Total energy: -566.951011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239215 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -159.037 Base-Backbone interact. energy: 0.671 local terms energy: -145.549083 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -559.537265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037754 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.190 local terms energy: -149.136002 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -542.198709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.112912 (E_RNA) where: Base-Base interactions energy: -403.100 where: short stacking energy: -151.394 Base-Backbone interact. energy: 0.524 local terms energy: -140.536582 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -525.293906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.293906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.006075 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.196 local terms energy: -137.327301 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -521.859719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.859719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.624615 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -149.509 Base-Backbone interact. energy: 5.263 local terms energy: -123.753822 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -489.064482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.064482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815162 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -131.836 Base-Backbone interact. energy: 0.660 local terms energy: -125.556485 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -388.123299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.123299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.513656 (E_RNA) where: Base-Base interactions energy: -297.603 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.020 local terms energy: -96.890884 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -365.015904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.015904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.520742 (E_RNA) where: Base-Base interactions energy: -281.418 where: short stacking energy: -102.141 Base-Backbone interact. energy: 2.968 local terms energy: -101.070788 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 14.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552269 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.003 local terms energy: -164.648986 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -597.324548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.588033 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.001 local terms energy: -165.191313 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -559.609282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.609282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009205 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.912 local terms energy: -149.096042 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -40.555 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -573.039079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.039079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340931 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -160.459 Base-Backbone interact. energy: 0.211 local terms energy: -154.005646 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -42.815 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -547.755159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800996 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -157.271 Base-Backbone interact. energy: 0.648 local terms energy: -140.182268 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -41.910 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -536.581431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.050011 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -149.040 Base-Backbone interact. energy: 0.626 local terms energy: -130.562100 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -508.387814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.387814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.574454 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.598 local terms energy: -133.386901 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 3.187 (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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -510.009663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.009663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.330766 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -137.225 Base-Backbone interact. energy: -0.223 local terms energy: -123.853916 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -376.577998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.577998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.848469 (E_RNA) where: Base-Base interactions energy: -275.372 where: short stacking energy: -105.956 Base-Backbone interact. energy: 1.369 local terms energy: -111.845960 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 9.270 (S_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: 102 Temperature: 1.350000 Total energy: -404.046980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.046980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.373203 (E_RNA) where: Base-Base interactions energy: -310.027 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.553 local terms energy: -104.792938 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 11.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -600.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497650 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.002 local terms energy: -156.667129 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -47.913 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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -566.813670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.174849 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.338 local terms energy: -157.221229 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.047940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.047940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102573 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -175.989 Base-Backbone interact. energy: -0.004 local terms energy: -161.388918 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.038 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -549.979161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.014443 (E_RNA) where: Base-Base interactions energy: -399.697 where: short stacking energy: -147.930 Base-Backbone interact. energy: 3.245 local terms energy: -154.562729 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -41.560 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -560.090778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.090778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709033 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -156.761 Base-Backbone interact. energy: 0.637 local terms energy: -138.051123 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -549.461705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774924 (E_RNA) where: Base-Base interactions energy: -404.030 where: short stacking energy: -156.147 Base-Backbone interact. energy: 0.265 local terms energy: -146.009556 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -517.608249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.608249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.795341 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -147.398 Base-Backbone interact. energy: -0.306 local terms energy: -135.340740 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -518.955096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.955096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.687000 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -139.703 Base-Backbone interact. energy: 0.974 local terms energy: -141.487804 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -400.411555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.411555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.069579 (E_RNA) where: Base-Base interactions energy: -293.088 where: short stacking energy: -109.118 Base-Backbone interact. energy: 0.010 local terms energy: -113.990874 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -368.497378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.497378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.144703 (E_RNA) where: Base-Base interactions energy: -275.127 where: short stacking energy: -103.346 Base-Backbone interact. energy: 0.120 local terms energy: -104.137734 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 10.647 (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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -600.425471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.425471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582567 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.123 local terms energy: -161.066141 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.386 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: 104 Temperature: 0.950000 Total energy: -564.446412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.446412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896757 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.156 local terms energy: -142.354640 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -604.297745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.530226 (E_RNA) where: Base-Base interactions energy: -448.662 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.001 local terms energy: -155.867617 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -50.558 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -536.916550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.916550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.690623 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -143.471 Base-Backbone interact. energy: 0.557 local terms energy: -150.288229 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -546.327456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.822870 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.494 local terms energy: -142.693126 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -38.391 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: 104 Temperature: 1.150000 Total energy: -547.987257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.547950 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.022 local terms energy: -142.648001 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -527.523781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.523781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.557576 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -137.116 Base-Backbone interact. energy: 0.678 local terms energy: -153.898454 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -510.246631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.246631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.044409 (E_RNA) where: Base-Base interactions energy: -385.573 where: short stacking energy: -149.775 Base-Backbone interact. energy: 5.299 local terms energy: -130.883245 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -385.029349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.029349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.245312 (E_RNA) where: Base-Base interactions energy: -292.357 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.331 local terms energy: -98.557503 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -358.592311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.592311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.341533 (E_RNA) where: Base-Base interactions energy: -279.417 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.317 local terms energy: -97.606946 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 18.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -600.587462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.789615 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.156 local terms energy: -160.228307 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -605.991533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.991533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.421926 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.001 local terms energy: -166.828308 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -555.535869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.535869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357970 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -153.956 Base-Backbone interact. energy: 0.015 local terms energy: -144.594396 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -41.699 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -551.491822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.491822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.748988 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -148.231 Base-Backbone interact. energy: 0.702 local terms energy: -139.640981 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.346 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -541.858594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.092364 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.554 local terms energy: -140.461904 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -38.107 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -542.163082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425497 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -137.552 Base-Backbone interact. energy: 1.562 local terms energy: -149.235156 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -546.019860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658882 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -155.598 Base-Backbone interact. energy: 2.544 local terms energy: -144.588996 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -518.235450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.235450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673536 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -143.283 Base-Backbone interact. energy: -1.831 local terms energy: -129.482072 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -375.099182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.099182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.953574 (E_RNA) where: Base-Base interactions energy: -284.285 where: short stacking energy: -103.675 Base-Backbone interact. energy: 0.530 local terms energy: -101.198693 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 9.854 (S_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: 105 Temperature: 1.350000 Total energy: -369.586726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.586726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.681007 (E_RNA) where: Base-Base interactions energy: -274.267 where: short stacking energy: -97.912 Base-Backbone interact. energy: 2.691 local terms energy: -107.104906 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -606.583835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.583835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.845048 (E_RNA) where: Base-Base interactions energy: -446.616 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.004 local terms energy: -160.225287 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -608.920599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.920599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190110 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.010 local terms energy: -170.643005 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -52.575 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -554.929453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.050000 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.540 local terms energy: -147.158561 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 1.121 (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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -547.212665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.916006 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.187 local terms energy: -143.962749 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -535.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.364600 (E_RNA) where: Base-Base interactions energy: -396.510 where: short stacking energy: -150.074 Base-Backbone interact. energy: 1.205 local terms energy: -142.059667 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -531.816120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878050 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.477 local terms energy: -130.792240 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -530.370065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.370065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831962 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.926 local terms energy: -138.070439 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -42.047 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -542.601077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422933 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.136 local terms energy: -137.467992 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -404.915581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.915581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.005497 (E_RNA) where: Base-Base interactions energy: -295.723 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.755 local terms energy: -112.527580 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 4.090 (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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -352.758360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.758015 (E_RNA) where: Base-Base interactions energy: -252.554 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.273 local terms energy: -106.930663 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -609.970900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.970900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.071118 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.212 local terms energy: -173.216293 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -608.930997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.930997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.299744 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.000 local terms energy: -163.661441 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.416 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -558.595020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759743 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.514 local terms energy: -146.027873 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -543.233708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.233708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063272 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -152.637 Base-Backbone interact. energy: 0.554 local terms energy: -133.875834 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -529.909659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478083 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -150.607 Base-Backbone interact. energy: 0.808 local terms energy: -140.057811 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -528.067953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.067953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.714820 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -147.676 Base-Backbone interact. energy: 2.620 local terms energy: -142.744855 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -532.992538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.432252 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.292 local terms energy: -134.847782 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -537.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235142 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -148.624 Base-Backbone interact. energy: 0.769 local terms energy: -139.984727 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.153 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -414.065729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.065729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.987428 (E_RNA) where: Base-Base interactions energy: -319.024 where: short stacking energy: -112.897 Base-Backbone interact. energy: 1.243 local terms energy: -98.206149 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -352.748915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.748915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324126 (E_RNA) where: Base-Base interactions energy: -261.827 where: short stacking energy: -84.383 Base-Backbone interact. energy: 1.497 local terms energy: -96.994566 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.702991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785448 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -162.271606 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -51.007 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -597.379761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863095 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.041 local terms energy: -157.262087 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -552.731357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827899 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.010 local terms energy: -141.254351 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -560.460222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206520 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -153.455 Base-Backbone interact. energy: -1.584 local terms energy: -149.453689 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -535.922851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.488668 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.094 local terms energy: -134.758838 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -530.997368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.997368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.712191 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -148.294 Base-Backbone interact. energy: 1.083 local terms energy: -133.673194 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -38.445 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -543.267460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.267460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802224 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.839 local terms energy: -147.660401 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -543.124256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.124256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790289 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.215 local terms energy: -143.577618 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -408.412201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.412201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.986247 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -118.707 Base-Backbone interact. energy: 3.522 local terms energy: -103.087262 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -325.557777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.757721 (E_RNA) where: Base-Base interactions energy: -241.451 where: short stacking energy: -81.979 Base-Backbone interact. energy: 6.407 local terms energy: -100.712962 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -607.227188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.227188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269530 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.718240 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -606.486587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.486587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.678903 (E_RNA) where: Base-Base interactions energy: -433.907 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.042 local terms energy: -172.730632 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.760 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: 109 Temperature: 1.000000 Total energy: -559.615242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019830 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.089 local terms energy: -146.422867 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -43.891 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -547.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512174 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -154.662 Base-Backbone interact. energy: 3.659 local terms energy: -143.993546 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -539.054127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.054127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.743275 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -155.940 Base-Backbone interact. energy: 3.923 local terms energy: -138.308462 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -40.676 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: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -555.010425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.010425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345668 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -153.001 Base-Backbone interact. energy: 0.583 local terms energy: -141.161821 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -522.467015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.467015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.994134 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.403 local terms energy: -148.586658 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -547.055802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628369 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -150.801 Base-Backbone interact. energy: 3.658 local terms energy: -149.453932 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -42.232 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -421.535484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.535484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.675301 (E_RNA) where: Base-Base interactions energy: -314.025 where: short stacking energy: -110.819 Base-Backbone interact. energy: 4.050 local terms energy: -113.700517 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -22.016 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -355.651685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.651685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.719524 (E_RNA) where: Base-Base interactions energy: -268.375 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.367 local terms energy: -96.976664 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -613.478382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.478382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509414 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.001 local terms energy: -172.017104 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -52.263 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -607.189159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393230 (E_RNA) where: Base-Base interactions energy: -447.778 where: short stacking energy: -175.275 Base-Backbone interact. energy: -0.015 local terms energy: -159.600107 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.333 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -557.761220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.761220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.967839 (E_RNA) where: Base-Base interactions energy: -413.149 where: short stacking energy: -154.244 Base-Backbone interact. energy: 2.311 local terms energy: -147.917648 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -545.451251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151452 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -147.543 Base-Backbone interact. energy: 2.443 local terms energy: -145.693700 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -37.892 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -558.338909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.338909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931515 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.475 local terms energy: -158.104299 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -45.245 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -540.411018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.676959 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -148.111 Base-Backbone interact. energy: 1.806 local terms energy: -142.087666 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -42.064 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: 110 Temperature: 1.200000 Total energy: -534.303395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.303395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.826750 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -149.574 Base-Backbone interact. energy: 3.783 local terms energy: -137.121350 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -507.253710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.253710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.117461 (E_RNA) where: Base-Base interactions energy: -371.350 where: short stacking energy: -136.191 Base-Backbone interact. energy: 0.820 local terms energy: -137.587534 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -413.693916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.693916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.152614 (E_RNA) where: Base-Base interactions energy: -307.437 where: short stacking energy: -107.503 Base-Backbone interact. energy: 0.597 local terms energy: -114.312341 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -402.601065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.601065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.226654 (E_RNA) where: Base-Base interactions energy: -305.088 where: short stacking energy: -111.565 Base-Backbone interact. energy: 3.144 local terms energy: -106.281955 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -609.214348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.214348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.323247 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.001 local terms energy: -176.835252 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -609.166323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.166323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.379545 (E_RNA) where: Base-Base interactions energy: -444.862 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.002 local terms energy: -164.516184 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -53.697 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -562.267670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077069 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -149.813 Base-Backbone interact. energy: 0.723 local terms energy: -157.042180 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -553.602748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705160 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.184 local terms energy: -144.588175 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -44.252 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: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -535.777605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.777605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.441831 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -150.408 Base-Backbone interact. energy: 1.965 local terms energy: -130.843449 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.429 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -561.999138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.999138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.651845 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.045 local terms energy: -148.703733 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -535.900580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.900580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.562321 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -152.074 Base-Backbone interact. energy: 4.254 local terms energy: -139.700923 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -499.452197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.452197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.633972 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -140.350 Base-Backbone interact. energy: 0.008 local terms energy: -133.516168 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -404.872747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.872747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.759493 (E_RNA) where: Base-Base interactions energy: -294.749 where: short stacking energy: -98.756 Base-Backbone interact. energy: 1.674 local terms energy: -121.684145 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 9.887 (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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -398.576060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.576060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.360176 (E_RNA) where: Base-Base interactions energy: -282.406 where: short stacking energy: -95.916 Base-Backbone interact. energy: -1.108 local terms energy: -122.846970 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 7.784 (S_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: 112 Temperature: 0.900000 Total energy: -612.355534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.355534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.729032 (E_RNA) where: Base-Base interactions energy: -444.575 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.001 local terms energy: -168.210979 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -603.427132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.427132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.713425 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.000 local terms energy: -163.887723 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -53.729 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -567.849718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.849718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160640 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.285 local terms energy: -145.717600 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -45.977 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -545.089475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.089475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226127 (E_RNA) where: Base-Base interactions energy: -398.775 where: short stacking energy: -142.624 Base-Backbone interact. energy: 0.104 local terms energy: -147.387708 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -562.076519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545637 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.179 local terms energy: -146.924718 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -536.679454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.864550 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -140.069 Base-Backbone interact. energy: 0.752 local terms energy: -145.718994 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -534.762160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.762160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057862 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -144.619 Base-Backbone interact. energy: 0.990 local terms energy: -139.955361 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -509.007098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.007098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.344365 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -134.529 Base-Backbone interact. energy: -1.384 local terms energy: -129.991359 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -399.696917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.696917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.454859 (E_RNA) where: Base-Base interactions energy: -289.843 where: short stacking energy: -104.350 Base-Backbone interact. energy: 0.250 local terms energy: -115.861901 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 5.758 (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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -367.502100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.502100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.417037 (E_RNA) where: Base-Base interactions energy: -273.414 where: short stacking energy: -99.540 Base-Backbone interact. energy: 6.057 local terms energy: -104.059952 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 3.915 (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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -611.951656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.951656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224982 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.127 local terms energy: -169.816076 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -50.902 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -580.850325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.850325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.298613 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.491 local terms energy: -151.459935 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -599.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033333 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.000 local terms energy: -157.926741 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -51.453 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -567.322542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703542 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -154.527 Base-Backbone interact. energy: 0.569 local terms energy: -145.768520 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -537.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.773633 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -142.014 Base-Backbone interact. energy: 2.158 local terms energy: -137.560931 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -41.513 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -535.255418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.985788 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -145.565 Base-Backbone interact. energy: 3.717 local terms energy: -148.141501 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -506.978987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.622911 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -141.918 Base-Backbone interact. energy: 2.113 local terms energy: -126.076218 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -40.461 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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -516.281317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.281317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.025735 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -143.341 Base-Backbone interact. energy: -1.243 local terms energy: -129.024885 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -422.496202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.496202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.297260 (E_RNA) where: Base-Base interactions energy: -314.533 where: short stacking energy: -117.059 Base-Backbone interact. energy: 1.495 local terms energy: -114.258765 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -344.195132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.195132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073389 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -95.736 Base-Backbone interact. energy: 2.888 local terms energy: -102.621396 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 12.878 (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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -617.890067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.890067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.164860 (E_RNA) where: Base-Base interactions energy: -451.320 where: short stacking energy: -176.605 Base-Backbone interact. energy: -0.005 local terms energy: -167.473404 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -587.984169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.984169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124869 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.501 local terms energy: -158.891472 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -45.680 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -593.245929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.466396 (E_RNA) where: Base-Base interactions energy: -446.884 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.002 local terms energy: -146.580697 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -48.138 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -567.751399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.866571 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -157.793 Base-Backbone interact. energy: 1.298 local terms energy: -148.247985 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -41.853 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -542.319897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.319897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818965 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -150.101 Base-Backbone interact. energy: 0.789 local terms energy: -138.826956 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -41.772 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -526.794253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.794253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.669637 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -144.977 Base-Backbone interact. energy: 1.242 local terms energy: -135.275774 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -529.311436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.311436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295492 (E_RNA) where: Base-Base interactions energy: -394.976 where: short stacking energy: -143.508 Base-Backbone interact. energy: 2.296 local terms energy: -137.615555 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.800 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -508.411700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.411700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878288 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -138.290 Base-Backbone interact. energy: -1.548 local terms energy: -128.942551 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -425.281356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.281356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.990429 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -121.055 Base-Backbone interact. energy: 0.294 local terms energy: -104.865614 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 4.709 (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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -369.155176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.155176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.553533 (E_RNA) where: Base-Base interactions energy: -258.578 where: short stacking energy: -93.803 Base-Backbone interact. energy: 1.603 local terms energy: -118.577889 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -607.183369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.183369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445718 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.042 local terms energy: -164.433081 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -604.519368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722008 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.001 local terms energy: -163.945872 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -579.147836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528630 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.629 local terms energy: -160.678827 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -44.145 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -552.928131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.928131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575164 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.806 local terms energy: -133.757657 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -36.899 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -560.928278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.264231 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.228 local terms energy: -143.519011 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -530.414241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.793179 (E_RNA) where: Base-Base interactions energy: -395.835 where: short stacking energy: -141.312 Base-Backbone interact. energy: 1.420 local terms energy: -136.378243 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -545.872753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.872753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.356050 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.204 local terms energy: -138.995955 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -39.800 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -500.252166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.252166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230933 (E_RNA) where: Base-Base interactions energy: -373.012 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.896 local terms energy: -127.323098 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -420.647413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.647413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.086915 (E_RNA) where: Base-Base interactions energy: -316.311 where: short stacking energy: -109.707 Base-Backbone interact. energy: 0.066 local terms energy: -106.841675 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -346.224061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.224061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.928176 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -84.156 Base-Backbone interact. energy: 1.216 local terms energy: -107.796826 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 14.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -604.949636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274604 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.002 local terms energy: -163.380174 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -594.518581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703891 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.001 local terms energy: -156.443854 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -574.548097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548097 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.370 local terms energy: -156.480479 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -544.908810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.908810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.494559 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.031 local terms energy: -138.333570 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -549.737827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.737827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.458512 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.776 local terms energy: -143.799395 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -540.099412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.099412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.383035 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -151.182 Base-Backbone interact. energy: 2.385 local terms energy: -143.348974 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -43.053 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: 116 Temperature: 1.200000 Total energy: -526.253085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696694 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.307 local terms energy: -140.594648 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -504.212237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.212237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.692203 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -145.035 Base-Backbone interact. energy: 1.543 local terms energy: -133.182760 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -409.083275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.083275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.558348 (E_RNA) where: Base-Base interactions energy: -309.141 where: short stacking energy: -122.551 Base-Backbone interact. energy: 3.115 local terms energy: -115.532152 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 12.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -327.729181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.729181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.016489 (E_RNA) where: Base-Base interactions energy: -233.218 where: short stacking energy: -84.526 Base-Backbone interact. energy: 0.573 local terms energy: -106.370895 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -605.062975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.062975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329591 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.161 local terms energy: -163.296706 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.412 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: 117 Temperature: 0.950000 Total energy: -581.437472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560936 (E_RNA) where: Base-Base interactions energy: -424.574 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.601 local terms energy: -156.386460 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -44.577 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: 117 Temperature: 1.000000 Total energy: -590.912936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259131 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.003 local terms energy: -151.408472 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -49.181 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -559.239178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.239178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568433 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.059 local terms energy: -141.538143 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -541.642050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.305831 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -149.669 Base-Backbone interact. energy: 2.870 local terms energy: -144.279598 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.929 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: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -542.912574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411820 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -158.678 Base-Backbone interact. energy: 0.553 local terms energy: -133.711000 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -516.237184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377954 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -135.532 Base-Backbone interact. energy: 2.357 local terms energy: -137.390149 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -506.066131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.066131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174003 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.346 local terms energy: -133.243357 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 3.108 (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: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -399.500037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.500037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.826600 (E_RNA) where: Base-Base interactions energy: -297.541 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.015 local terms energy: -108.270597 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -324.605901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.605901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.939264 (E_RNA) where: Base-Base interactions energy: -237.532 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.837 local terms energy: -91.569991 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -601.513816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.513816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.683299 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.579 local terms energy: -162.428543 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -575.172147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.172147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697148 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.311 local terms energy: -153.575378 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -593.785156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.785156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.297948 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.002 local terms energy: -158.298902 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -564.978469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521786 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.035 local terms energy: -140.679012 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -549.470201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139972 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -148.182 Base-Backbone interact. energy: 0.273 local terms energy: -149.059529 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -541.399738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.399738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593171 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.136 local terms energy: -138.475588 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -38.864 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -525.700887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.700887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060070 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -144.762 Base-Backbone interact. energy: 5.073 local terms energy: -130.360293 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -506.405212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.405212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258711 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -144.633 Base-Backbone interact. energy: 0.304 local terms energy: -132.167651 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -403.095597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.095597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.847485 (E_RNA) where: Base-Base interactions energy: -304.378 where: short stacking energy: -104.208 Base-Backbone interact. energy: 7.155 local terms energy: -109.623704 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -314.007982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.007982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.486400 (E_RNA) where: Base-Base interactions energy: -237.043 where: short stacking energy: -76.493 Base-Backbone interact. energy: 0.246 local terms energy: -82.690055 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.664937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787769 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.002 local terms energy: -166.892214 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -606.355502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631670 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.010 local terms energy: -165.946065 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -578.543785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.891550 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.043 local terms energy: -147.729450 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -567.412825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.412825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702557 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.869 local terms energy: -149.658113 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -42.299 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: 119 Temperature: 1.100000 Total energy: -548.060586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305006 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.042 local terms energy: -141.098337 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -507.977232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.004670 (E_RNA) where: Base-Base interactions energy: -377.966 where: short stacking energy: -136.602 Base-Backbone interact. energy: 1.932 local terms energy: -132.970423 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -518.234921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.055456 (E_RNA) where: Base-Base interactions energy: -382.300 where: short stacking energy: -140.760 Base-Backbone interact. energy: 0.091 local terms energy: -136.845999 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -498.030879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.418623 (E_RNA) where: Base-Base interactions energy: -363.965 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.584 local terms energy: -133.869537 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -406.817999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.817999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.544167 (E_RNA) where: Base-Base interactions energy: -300.676 where: short stacking energy: -110.570 Base-Backbone interact. energy: -0.221 local terms energy: -111.646342 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 5.726 (S_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: 119 Temperature: 1.350000 Total energy: -300.097783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.314495 (E_RNA) where: Base-Base interactions energy: -227.948 where: short stacking energy: -83.295 Base-Backbone interact. energy: 2.380 local terms energy: -88.746624 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 14.217 (S_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: -610.409171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.843195 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.013 local terms energy: -164.973629 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.372 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -596.728164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.728164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849476 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.002 local terms energy: -162.652672 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.323 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: 120 Temperature: 1.000000 Total energy: -564.484139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.484139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.719171 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -147.379 Base-Backbone interact. energy: 0.195 local terms energy: -157.424574 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -563.347951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545220 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.224 local terms energy: -146.760802 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -544.210577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.210577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.358890 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.340 local terms energy: -144.130545 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -41.088 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -514.406772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.406772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249587 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -138.144 Base-Backbone interact. energy: 0.189 local terms energy: -140.040769 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -514.731604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.731604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486105 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -132.233 Base-Backbone interact. energy: -0.003 local terms energy: -138.487548 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.366 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -507.426249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.426249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787026 (E_RNA) where: Base-Base interactions energy: -381.116 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.623 local terms energy: -127.048354 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -422.502444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.502444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.158390 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.057 local terms energy: -102.599812 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -318.979302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.979302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.466256 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -74.374 Base-Backbone interact. energy: 1.405 local terms energy: -98.048456 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -610.525048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.525048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706384 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.575 local terms energy: -166.099346 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -597.574877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759820 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.001 local terms energy: -162.633136 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -564.840846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095915 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.244 local terms energy: -144.791001 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -570.362209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632095 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.325 local terms energy: -156.942787 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -545.198266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.198266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378152 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.008 local terms energy: -141.012786 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -533.502156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.502156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493190 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -150.598 Base-Backbone interact. energy: 0.891 local terms energy: -148.903393 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.210 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -510.581799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.581799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.163653 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -145.722 Base-Backbone interact. energy: 2.057 local terms energy: -122.017256 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.736 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -504.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.859584 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -139.657 Base-Backbone interact. energy: 0.696 local terms energy: -139.752494 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -413.652205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.652205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.867876 (E_RNA) where: Base-Base interactions energy: -307.753 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.247 local terms energy: -113.867693 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -316.445978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.445978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.547282 (E_RNA) where: Base-Base interactions energy: -240.479 where: short stacking energy: -87.932 Base-Backbone interact. energy: 0.305 local terms energy: -85.372448 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -606.274887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.274887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544498 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.123 local terms energy: -161.043612 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -609.922316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036788 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.004 local terms energy: -167.568107 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -571.606671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.606671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757348 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.263 local terms energy: -144.705621 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -569.935971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.110656 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.291 local terms energy: -145.320488 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -530.008266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.008266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.487171 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -140.878 Base-Backbone interact. energy: -0.081 local terms energy: -144.689702 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -529.276907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.276907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.775549 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -151.670 Base-Backbone interact. energy: 1.733 local terms energy: -124.990059 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -524.075350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.075350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.248961 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -152.333 Base-Backbone interact. energy: 0.436 local terms energy: -125.588651 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -41.746 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -502.891728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.891728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982354 (E_RNA) where: Base-Base interactions energy: -372.979 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.522 local terms energy: -131.480764 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -416.211946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.211946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.585143 (E_RNA) where: Base-Base interactions energy: -306.862 where: short stacking energy: -123.421 Base-Backbone interact. energy: 0.161 local terms energy: -119.883871 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 10.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -333.880366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.880366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.963975 (E_RNA) where: Base-Base interactions energy: -243.474 where: short stacking energy: -89.526 Base-Backbone interact. energy: -1.845 local terms energy: -100.644974 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 12.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.484375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.484375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566361 (E_RNA) where: Base-Base interactions energy: -448.757 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.014 local terms energy: -161.795284 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -52.880 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: 123 Temperature: 0.950000 Total energy: -613.398103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.398103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.699581 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -175.708343 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -53.055 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: 123 Temperature: 1.000000 Total energy: -575.248678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306409 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.192 local terms energy: -149.880509 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -571.486613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636052 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -158.900 Base-Backbone interact. energy: 0.131 local terms energy: -151.502753 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -549.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493733 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -156.123 Base-Backbone interact. energy: 4.645 local terms energy: -142.935008 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -40.284 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -526.833089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.700187 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.958 local terms energy: -148.560133 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -533.554929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.554929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.278769 (E_RNA) where: Base-Base interactions energy: -401.592 where: short stacking energy: -143.783 Base-Backbone interact. energy: -1.001 local terms energy: -132.897183 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -492.171944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.171944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.899124 (E_RNA) where: Base-Base interactions energy: -349.289 where: short stacking energy: -130.300 Base-Backbone interact. energy: 0.122 local terms energy: -147.732404 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -394.840834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.840834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.712410 (E_RNA) where: Base-Base interactions energy: -294.315 where: short stacking energy: -114.394 Base-Backbone interact. energy: 1.370 local terms energy: -113.767090 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 11.872 (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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -359.632819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.632819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.536505 (E_RNA) where: Base-Base interactions energy: -270.691 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.095 local terms energy: -96.749907 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -606.074518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258151 (E_RNA) where: Base-Base interactions energy: -441.781 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.013 local terms energy: -164.463243 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.689 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: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -601.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074432 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.073 local terms energy: -162.825837 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -570.933664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131639 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -158.083 Base-Backbone interact. energy: 0.525 local terms energy: -146.759809 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -567.900878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.900878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308676 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.227 local terms energy: -146.877562 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -530.542844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.542844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.045006 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -147.565 Base-Backbone interact. energy: 0.328 local terms energy: -135.682186 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -553.878076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.878076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.177399 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -155.366 Base-Backbone interact. energy: 2.777 local terms energy: -143.436813 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.656 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: 124 Temperature: 1.200000 Total energy: -541.169874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.169874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.484788 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -152.007 Base-Backbone interact. energy: 1.699 local terms energy: -136.581743 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -498.886432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.886432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241697 (E_RNA) where: Base-Base interactions energy: -379.879 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.044 local terms energy: -120.318833 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -378.689151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.689151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.070392 (E_RNA) where: Base-Base interactions energy: -289.072 where: short stacking energy: -107.941 Base-Backbone interact. energy: -1.232 local terms energy: -99.766888 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 11.381 (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: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -394.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.534929 (E_RNA) where: Base-Base interactions energy: -282.786 where: short stacking energy: -104.834 Base-Backbone interact. energy: 0.773 local terms energy: -116.521790 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 4.085 (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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -604.337131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.625409 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -168.905 Base-Backbone interact. energy: 0.299 local terms energy: -169.791425 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -596.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821207 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.006 local terms energy: -154.828795 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -49.313 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -577.265276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.265276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.842970 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.176 local terms energy: -157.112850 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -43.423 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -575.071980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089441 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.049 local terms energy: -152.260541 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -539.679365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.679365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.934924 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -147.995 Base-Backbone interact. energy: 2.504 local terms energy: -138.702785 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -531.437691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.437691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964712 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -149.727 Base-Backbone interact. energy: 0.364 local terms energy: -140.597085 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -39.652 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: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -519.379498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867812 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -147.106 Base-Backbone interact. energy: 5.774 local terms energy: -137.990751 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -502.163204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.163204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.772488 (E_RNA) where: Base-Base interactions energy: -363.521 where: short stacking energy: -131.384 Base-Backbone interact. energy: 1.366 local terms energy: -140.617647 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -38.222 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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -418.611764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.611764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.909427 (E_RNA) where: Base-Base interactions energy: -313.520 where: short stacking energy: -114.810 Base-Backbone interact. energy: 1.762 local terms energy: -113.151012 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 6.298 (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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -373.701256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.701256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.495054 (E_RNA) where: Base-Base interactions energy: -267.845 where: short stacking energy: -101.344 Base-Backbone interact. energy: -1.445 local terms energy: -111.205042 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -606.518939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.518939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.740476 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.004 local terms energy: -159.873386 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.169 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -600.434869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.434869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707449 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.008 local terms energy: -165.121565 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -575.623597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005899 (E_RNA) where: Base-Base interactions energy: -419.138 where: short stacking energy: -156.072 Base-Backbone interact. energy: 0.056 local terms energy: -157.000853 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -565.228729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.228729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403984 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -158.895 Base-Backbone interact. energy: 0.007 local terms energy: -149.594084 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -543.334359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.334359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.956261 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.628 local terms energy: -139.619901 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -540.392020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.392020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554864 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -147.870 Base-Backbone interact. energy: 6.673 local terms energy: -142.225284 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -39.781 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -512.745103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.745103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888232 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.621 local terms energy: -141.488958 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -517.061277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.061277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.958744 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.080 local terms energy: -139.109371 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.897 (S_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: 126 Temperature: 1.300000 Total energy: -381.793639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.793639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.574658 (E_RNA) where: Base-Base interactions energy: -285.823 where: short stacking energy: -105.750 Base-Backbone interact. energy: 5.739 local terms energy: -110.490033 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 8.781 (S_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: 126 Temperature: 1.350000 Total energy: -439.752913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.752913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.931994 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.155 local terms energy: -108.569560 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -599.683618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914756 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.972061 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -593.287867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572597 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.612 local terms energy: -154.386800 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -575.247095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.552708 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.199 local terms energy: -153.729409 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -562.232354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.232354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.853893 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.319 local terms energy: -143.661084 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -44.211 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -548.378278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.378278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845415 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.675 local terms energy: -141.206476 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -528.604716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.604716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.132229 (E_RNA) where: Base-Base interactions energy: -391.904 where: short stacking energy: -139.679 Base-Backbone interact. energy: 1.376 local terms energy: -138.603811 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -42.098 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: 127 Temperature: 1.200000 Total energy: -524.078097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.078097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.868586 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -143.442 Base-Backbone interact. energy: 1.912 local terms energy: -148.391018 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -41.155 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -500.286715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.286715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.088202 (E_RNA) where: Base-Base interactions energy: -374.113 where: short stacking energy: -143.264 Base-Backbone interact. energy: -0.186 local terms energy: -129.789184 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 3.801 (S_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: 127 Temperature: 1.300000 Total energy: -433.125494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.125494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.994388 (E_RNA) where: Base-Base interactions energy: -322.237 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.650 local terms energy: -115.106741 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -461.703933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.703933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.744398 (E_RNA) where: Base-Base interactions energy: -360.380 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.103 local terms energy: -103.261164 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -602.317674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.317674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568046 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.043 local terms energy: -164.729456 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -596.379433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686444 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.002 local terms energy: -166.690526 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -577.523895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776306 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.217 local terms energy: -153.762605 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -47.332 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -562.554913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175761 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -153.297 Base-Backbone interact. energy: 0.267 local terms energy: -146.650148 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -544.080674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.309476 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.017 local terms energy: -132.886008 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -534.784444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146203 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -149.380 Base-Backbone interact. energy: -1.094 local terms energy: -133.931101 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -526.871168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.871168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783633 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.842 local terms energy: -130.822175 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -503.555999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.555999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.970882 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -134.973 Base-Backbone interact. energy: 3.375 local terms energy: -133.236093 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -470.324714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.324714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.872957 (E_RNA) where: Base-Base interactions energy: -343.380 where: short stacking energy: -120.740 Base-Backbone interact. energy: 0.256 local terms energy: -129.749511 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 2.548 (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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -419.537961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.537961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.025532 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -112.108 Base-Backbone interact. energy: 1.559 local terms energy: -113.303971 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 6.488 (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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -612.134767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.339455 (E_RNA) where: Base-Base interactions energy: -451.917 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.004 local terms energy: -160.419047 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -601.349315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578927 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.002 local terms energy: -161.515554 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -570.109639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.667869 (E_RNA) where: Base-Base interactions energy: -415.431 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.813 local terms energy: -154.574047 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -568.651496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890288 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.067 local terms energy: -150.414785 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -44.283 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -551.001143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.653779 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -153.562 Base-Backbone interact. energy: 0.364 local terms energy: -153.288904 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -539.317163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.317163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.973960 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -151.733 Base-Backbone interact. energy: -1.583 local terms energy: -138.240089 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.367 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -524.754186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.691449 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -139.686 Base-Backbone interact. energy: 3.978 local terms energy: -138.074320 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -485.787197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.787197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.630856 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.500 local terms energy: -115.874698 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -481.754503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.754503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.821501 (E_RNA) where: Base-Base interactions energy: -358.397 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.743 local terms energy: -128.681737 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -421.834700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.834700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.856621 (E_RNA) where: Base-Base interactions energy: -327.631 where: short stacking energy: -110.744 Base-Backbone interact. energy: 1.270 local terms energy: -100.495934 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -607.307054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487694 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.002 local terms energy: -166.625054 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -603.032011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.032011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.153324 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.005 local terms energy: -165.918306 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -568.862436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.862436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478425 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.853 local terms energy: -148.786468 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -556.568515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.568515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889729 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -154.874 Base-Backbone interact. energy: 0.047 local terms energy: -149.098185 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -547.770670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064236 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.740 local terms energy: -146.809353 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -39.879 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -539.145463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.101157 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -151.746 Base-Backbone interact. energy: 0.046 local terms energy: -141.653411 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.454281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.454281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.150226 (E_RNA) where: Base-Base interactions energy: -380.316 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.145 local terms energy: -134.689842 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -514.211654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.211654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.710656 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -144.798 Base-Backbone interact. energy: 3.130 local terms energy: -120.586009 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -36.261 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: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -484.980874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.980874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.673672 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.520 local terms energy: -116.917484 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -422.089861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.089861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.635813 (E_RNA) where: Base-Base interactions energy: -314.398 where: short stacking energy: -116.977 Base-Backbone interact. energy: 2.064 local terms energy: -117.302428 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.853003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.129815 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.006 local terms energy: -169.859824 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -581.342790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770842 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.259 local terms energy: -157.699477 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -589.256180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620557 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.001 local terms energy: -162.592026 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -565.428111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.428111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831339 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.188 local terms energy: -137.427551 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -541.333686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.333686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.695217 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.185 local terms energy: -136.874951 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -40.288 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: 131 Temperature: 1.150000 Total energy: -536.706304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.706304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.465156 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -152.102 Base-Backbone interact. energy: 3.223 local terms energy: -140.917401 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -500.568122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.568122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.496879 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -136.651 Base-Backbone interact. energy: 1.024 local terms energy: -145.428563 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -507.971744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.971744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.753838 (E_RNA) where: Base-Base interactions energy: -383.454 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.218 local terms energy: -127.082240 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -500.585475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.585475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.531247 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.101 local terms energy: -122.212167 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -441.896365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.896365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655202 (E_RNA) where: Base-Base interactions energy: -334.246 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.254 local terms energy: -112.154816 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 4.759 (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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -604.885144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.885144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132784 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -172.187 Base-Backbone interact. energy: 0.270 local terms energy: -162.199331 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.559 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -577.676951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901659 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.406 local terms energy: -153.145358 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.068079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.116803 (E_RNA) where: Base-Base interactions energy: -446.237 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.002 local terms energy: -151.876934 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -562.062424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.599142 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -160.935 Base-Backbone interact. energy: 4.170 local terms energy: -152.707830 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -542.010889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.010889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504241 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -147.268 Base-Backbone interact. energy: -1.440 local terms energy: -143.754024 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -535.527404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375206 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -151.441 Base-Backbone interact. energy: 1.769 local terms energy: -137.135145 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -510.157477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.157477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.728185 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -139.844 Base-Backbone interact. energy: 2.641 local terms energy: -135.381037 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 1.571 (S_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: 132 Temperature: 1.250000 Total energy: -500.611945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.611945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486551 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -149.218 Base-Backbone interact. energy: 3.485 local terms energy: -117.383350 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -454.642257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.642257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.610770 (E_RNA) where: Base-Base interactions energy: -330.220 where: short stacking energy: -121.886 Base-Backbone interact. energy: 1.585 local terms energy: -127.975079 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 1.969 (S_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: 132 Temperature: 1.350000 Total energy: -470.905655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605785 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -130.349 Base-Backbone interact. energy: 0.055 local terms energy: -133.874163 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 3.700 (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: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -604.088994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259855 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.042 local terms energy: -168.566945 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.829 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -608.577623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.797722 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.001 local terms energy: -167.476410 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -582.656755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272092 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.269 local terms energy: -158.823078 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -571.240103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.425650 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -157.457 Base-Backbone interact. energy: 1.031 local terms energy: -150.479839 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.655 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -525.854810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.710250 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -139.610 Base-Backbone interact. energy: 0.788 local terms energy: -140.732392 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -492.393954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345776 (E_RNA) where: Base-Base interactions energy: -355.931 where: short stacking energy: -123.051 Base-Backbone interact. energy: -0.029 local terms energy: -139.385804 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -540.012782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.012782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273241 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -154.383 Base-Backbone interact. energy: 1.181 local terms energy: -135.081621 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -518.189117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.189117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640498 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -143.182 Base-Backbone interact. energy: 1.417 local terms energy: -124.107419 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -38.864 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -448.148934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.148934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.447803 (E_RNA) where: Base-Base interactions energy: -340.685 where: short stacking energy: -134.033 Base-Backbone interact. energy: 0.826 local terms energy: -113.589523 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 5.299 (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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -479.981269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.981269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.206301 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -139.794 Base-Backbone interact. energy: 0.320 local terms energy: -121.571964 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.226297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.226297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.284929 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.077808 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -597.631773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.631773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.918753 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.007 local terms energy: -155.596304 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -564.004618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110409 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.258 local terms energy: -147.550887 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -566.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.731914 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.416 local terms energy: -149.262018 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.430 (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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -538.673333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.673333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.785358 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -142.691 Base-Backbone interact. energy: 2.409 local terms energy: -141.622974 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -40.164 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -505.251406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.251406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.401210 (E_RNA) where: Base-Base interactions energy: -381.962 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.838 local terms energy: -123.601431 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -33.414 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -534.542551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.542551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.084452 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -146.513 Base-Backbone interact. energy: 2.548 local terms energy: -138.566643 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -513.107001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.107001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.630281 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -136.623 Base-Backbone interact. energy: 4.629 local terms energy: -141.432127 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -496.396029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.396029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.411470 (E_RNA) where: Base-Base interactions energy: -363.300 where: short stacking energy: -131.790 Base-Backbone interact. energy: 0.433 local terms energy: -134.544594 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -459.005098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.005098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.375388 (E_RNA) where: Base-Base interactions energy: -362.709 where: short stacking energy: -137.099 Base-Backbone interact. energy: 4.845 local terms energy: -106.512056 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.914025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.914025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.073872 (E_RNA) where: Base-Base interactions energy: -440.531 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.001 local terms energy: -167.587002 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.020817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.292168 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.005 local terms energy: -158.413271 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.231 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -556.847690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.847690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255579 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -159.835 Base-Backbone interact. energy: 1.905 local terms energy: -146.774314 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -570.413855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.779398 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.457 local terms energy: -153.301976 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -542.640888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.640888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076600 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -149.163 Base-Backbone interact. energy: 0.741 local terms energy: -147.768588 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -545.058755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.058755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583188 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.285 local terms energy: -138.105213 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -491.056684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.056684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.963208 (E_RNA) where: Base-Base interactions energy: -376.762 where: short stacking energy: -140.712 Base-Backbone interact. energy: 1.401 local terms energy: -117.602526 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -34.774 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: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -487.425041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.425041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.824544 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -136.830 Base-Backbone interact. energy: 0.157 local terms energy: -136.265070 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -507.645828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.645828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.061967 (E_RNA) where: Base-Base interactions energy: -390.631 where: short stacking energy: -144.375 Base-Backbone interact. energy: 0.507 local terms energy: -118.937793 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -458.118631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.118631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.094627 (E_RNA) where: Base-Base interactions energy: -340.474 where: short stacking energy: -128.610 Base-Backbone interact. energy: 0.103 local terms energy: -121.722782 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -608.151310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.151310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534398 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.008 local terms energy: -162.056347 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -603.239801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.239801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.565728 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.004 local terms energy: -168.628984 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.500 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -571.716622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937996 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.389 local terms energy: -147.685949 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -556.225178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.225178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393553 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.250 local terms energy: -134.852650 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -38.853 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -553.594972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028761 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -154.068 Base-Backbone interact. energy: 0.040 local terms energy: -143.800511 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -43.383 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: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -536.048668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.048668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729763 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.776 local terms energy: -138.765889 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -498.823688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.823688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348271 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -140.714 Base-Backbone interact. energy: 0.061 local terms energy: -130.193222 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 3.525 (S_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: 136 Temperature: 1.250000 Total energy: -498.245076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.245076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.466918 (E_RNA) where: Base-Base interactions energy: -355.445 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.134 local terms energy: -147.888145 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -456.448849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.448849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.588139 (E_RNA) where: Base-Base interactions energy: -336.984 where: short stacking energy: -121.874 Base-Backbone interact. energy: 2.287 local terms energy: -126.891180 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -483.309770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.309770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.272846 (E_RNA) where: Base-Base interactions energy: -364.585 where: short stacking energy: -140.322 Base-Backbone interact. energy: 0.435 local terms energy: -121.123479 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -618.523384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.523384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.805683 (E_RNA) where: Base-Base interactions energy: -453.388 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.122 local terms energy: -165.840760 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -603.767642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.145851 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.244 local terms energy: -170.595098 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -579.014499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.260421 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.546 local terms energy: -150.406696 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -550.787374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136760 (E_RNA) where: Base-Base interactions energy: -409.113 where: short stacking energy: -160.759 Base-Backbone interact. energy: 1.040 local terms energy: -143.063394 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -40.266 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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -548.464877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.653500 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.123 local terms energy: -130.373923 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -495.578964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.578964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.438089 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -134.839 Base-Backbone interact. energy: 2.190 local terms energy: -121.751593 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -34.501 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -530.181214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.181214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.753900 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -149.716 Base-Backbone interact. energy: 0.637 local terms energy: -131.032991 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -465.717064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.717064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.063481 (E_RNA) where: Base-Base interactions energy: -332.074 where: short stacking energy: -118.484 Base-Backbone interact. energy: 1.994 local terms energy: -138.983401 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -484.152507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.152507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.004410 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -130.846 Base-Backbone interact. energy: 1.090 local terms energy: -134.030306 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 1.852 (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: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -487.314879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.314879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.246231 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -134.073 Base-Backbone interact. energy: 0.570 local terms energy: -124.964435 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.995202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.995202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.315496 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.011 local terms energy: -166.089840 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -50.929 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -609.303647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.303647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.334441 (E_RNA) where: Base-Base interactions energy: -445.543 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.001 local terms energy: -163.790490 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -557.817818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089826 (E_RNA) where: Base-Base interactions energy: -416.001 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.217 local terms energy: -141.872219 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -569.762649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002109 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.331 local terms energy: -141.303455 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -44.228 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -550.535730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.535730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.046807 (E_RNA) where: Base-Base interactions energy: -408.984 where: short stacking energy: -154.639 Base-Backbone interact. energy: 1.588 local terms energy: -143.650498 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -498.174483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.174483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.919214 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -137.530 Base-Backbone interact. energy: -1.979 local terms energy: -132.316938 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -534.478778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.478778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.731340 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -144.615 Base-Backbone interact. energy: 1.742 local terms energy: -140.330068 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -438.208679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.208679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.825539 (E_RNA) where: Base-Base interactions energy: -322.510 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.017 local terms energy: -120.298245 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -495.136663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.136663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.643149 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -137.710 Base-Backbone interact. energy: 0.052 local terms energy: -128.240509 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -494.486732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.486732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995892 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -137.135 Base-Backbone interact. energy: 3.430 local terms energy: -132.800721 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -612.427474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.427474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.751883 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.004 local terms energy: -170.012634 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.240748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.240748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405534 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -175.089 Base-Backbone interact. energy: -0.004 local terms energy: -165.102419 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -564.152022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.152022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344954 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -158.897 Base-Backbone interact. energy: 0.702 local terms energy: -150.651828 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -565.588489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.067465 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.504 local terms energy: -155.427352 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -556.741889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993705 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.577 local terms energy: -149.252585 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -531.843885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.843885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.525917 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.399 local terms energy: -139.853835 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -497.742221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.742221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329368 (E_RNA) where: Base-Base interactions energy: -384.509 where: short stacking energy: -142.792 Base-Backbone interact. energy: 0.649 local terms energy: -115.469545 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -506.544718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.451334 (E_RNA) where: Base-Base interactions energy: -370.758 where: short stacking energy: -143.006 Base-Backbone interact. energy: 1.049 local terms energy: -138.742465 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -462.547750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.547750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.050888 (E_RNA) where: Base-Base interactions energy: -334.979 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.967 local terms energy: -129.104960 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -502.899339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.899339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.547105 (E_RNA) where: Base-Base interactions energy: -375.215 where: short stacking energy: -134.893 Base-Backbone interact. energy: 0.713 local terms energy: -129.044816 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -615.165839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.165839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.205694 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.001 local terms energy: -169.319364 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -601.823251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891290 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.155 local terms energy: -164.414739 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.673 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -570.119657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.119657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929375 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.394 local terms energy: -146.048778 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -545.526552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.347535 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -153.664 Base-Backbone interact. energy: 1.151 local terms energy: -138.077304 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -40.055 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -560.502868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.856519 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.267 local terms energy: -144.511281 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -515.182165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.182165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.411919 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -144.268 Base-Backbone interact. energy: 4.140 local terms energy: -137.502407 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -510.220804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.874054 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -139.509 Base-Backbone interact. energy: 1.337 local terms energy: -128.152172 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -496.413738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.413738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.810029 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -137.569 Base-Backbone interact. energy: 0.204 local terms energy: -124.784662 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 1.396 (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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -500.936360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.936360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.152527 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.016 local terms energy: -132.852793 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -416.922838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.922838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.311104 (E_RNA) where: Base-Base interactions energy: -327.280 where: short stacking energy: -110.893 Base-Backbone interact. energy: 2.981 local terms energy: -95.011512 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 2.388 (S_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: -604.701130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.701130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.912472 (E_RNA) where: Base-Base interactions energy: -448.019 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.002 local terms energy: -156.891783 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.202 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -608.855687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.855687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.002999 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -164.584356 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -583.430864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513558 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.702 local terms energy: -150.874749 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -561.685617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005422 (E_RNA) where: Base-Base interactions energy: -404.682 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.199 local terms energy: -157.124690 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -541.440560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641937 (E_RNA) where: Base-Base interactions energy: -399.361 where: short stacking energy: -149.083 Base-Backbone interact. energy: 0.607 local terms energy: -142.887645 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -41.893 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: 141 Temperature: 1.150000 Total energy: -515.672531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.672531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.380365 (E_RNA) where: Base-Base interactions energy: -377.498 where: short stacking energy: -143.539 Base-Backbone interact. energy: 3.716 local terms energy: -146.598952 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.373 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -502.005082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.060605 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -132.122 Base-Backbone interact. energy: -0.185 local terms energy: -133.525491 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -509.740630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.626193 (E_RNA) where: Base-Base interactions energy: -368.450 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.140 local terms energy: -143.036802 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -490.011460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.011460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.453759 (E_RNA) where: Base-Base interactions energy: -356.458 where: short stacking energy: -131.374 Base-Backbone interact. energy: 0.399 local terms energy: -134.395325 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -416.221215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.221215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.524557 (E_RNA) where: Base-Base interactions energy: -302.425 where: short stacking energy: -110.504 Base-Backbone interact. energy: -0.985 local terms energy: -117.114781 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -606.125081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.125081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266797 (E_RNA) where: Base-Base interactions energy: -447.764 where: short stacking energy: -176.145 Base-Backbone interact. energy: -0.001 local terms energy: -158.501796 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -611.942641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.942641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.230321 (E_RNA) where: Base-Base interactions energy: -444.376 where: short stacking energy: -174.486 Base-Backbone interact. energy: 0.126 local terms energy: -167.985753 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -574.965139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254243 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.427 local terms energy: -150.648576 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -565.531833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044975 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -157.842 Base-Backbone interact. energy: 1.081 local terms energy: -149.782364 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.448 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -522.955084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.955084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832613 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -147.461 Base-Backbone interact. energy: 0.000 local terms energy: -139.812986 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -533.582833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.582833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.150336 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.020 local terms energy: -137.697162 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -523.384183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.384183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.660449 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -150.425 Base-Backbone interact. energy: 0.375 local terms energy: -127.081393 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -36.885 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -496.784593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.784593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.287163 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.815 local terms energy: -125.380505 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -489.374952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.374952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.164073 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -123.841 Base-Backbone interact. energy: 0.641 local terms energy: -141.806100 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -38.439 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -417.118686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.118686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.154017 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -120.018 Base-Backbone interact. energy: 1.580 local terms energy: -96.711279 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -615.584980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.584980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.684434 (E_RNA) where: Base-Base interactions energy: -448.339 where: short stacking energy: -175.967 Base-Backbone interact. energy: -0.000 local terms energy: -167.345159 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.484 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: 143 Temperature: 0.950000 Total energy: -604.060169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.060169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.103551 (E_RNA) where: Base-Base interactions energy: -435.520 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -173.025300 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -573.648017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.648017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950431 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.272 local terms energy: -150.540197 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -567.963749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.963749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200732 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.267 local terms energy: -145.528183 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -45.486 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -536.264255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.771397 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -145.048 Base-Backbone interact. energy: 0.098 local terms energy: -136.603609 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -38.480 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -538.559116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.559116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312005 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.701 local terms energy: -137.880946 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -39.990 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -525.212776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.212776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.479413 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.159 local terms energy: -134.126452 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -43.292 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: 143 Temperature: 1.250000 Total energy: -499.345950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.345950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.213061 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -135.793 Base-Backbone interact. energy: 0.691 local terms energy: -130.844114 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -485.318576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.318576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.191244 (E_RNA) where: Base-Base interactions energy: -359.773 where: short stacking energy: -129.636 Base-Backbone interact. energy: -0.613 local terms energy: -125.804867 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -408.244690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.244690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.565975 (E_RNA) where: Base-Base interactions energy: -296.684 where: short stacking energy: -107.484 Base-Backbone interact. energy: 0.049 local terms energy: -114.930594 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -604.539229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591206 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.001 local terms energy: -168.629828 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -596.134992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386913 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.001 local terms energy: -173.809774 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -573.673137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426363 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -155.720 Base-Backbone interact. energy: 0.456 local terms energy: -155.290297 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -564.949573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.949573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304349 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.429 local terms energy: -155.946209 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -524.022848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.597483 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -150.528 Base-Backbone interact. energy: 1.221 local terms energy: -125.734615 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -529.435417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.435417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.969649 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -143.337 Base-Backbone interact. energy: 4.888 local terms energy: -145.979481 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -43.394 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -538.945300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.945300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440787 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.303 local terms energy: -140.487657 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -40.844 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -497.609017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.609017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.986480 (E_RNA) where: Base-Base interactions energy: -374.020 where: short stacking energy: -134.010 Base-Backbone interact. energy: -0.748 local terms energy: -124.218158 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.377 (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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -481.787514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.787514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.316738 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -137.458 Base-Backbone interact. energy: -1.246 local terms energy: -126.017949 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -413.117932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.117932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668315 (E_RNA) where: Base-Base interactions energy: -307.147 where: short stacking energy: -114.664 Base-Backbone interact. energy: 0.757 local terms energy: -116.277947 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.266154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.266154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334212 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.003 local terms energy: -166.027974 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -597.683592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749449 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.002 local terms energy: -167.931621 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -562.447336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.683011 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.430 local terms energy: -139.407719 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -565.558643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.928923 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.313 local terms energy: -151.306574 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -539.820365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.820365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040328 (E_RNA) where: Base-Base interactions energy: -406.182 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.050 local terms energy: -133.808092 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -40.857 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -547.063187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476753 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -147.305 Base-Backbone interact. energy: 0.147 local terms energy: -146.644319 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -522.364900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.364900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.952561 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.224 local terms energy: -143.559086 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -39.132 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -482.338720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.338720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.432923 (E_RNA) where: Base-Base interactions energy: -365.517 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.404 local terms energy: -118.512095 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -502.764869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.764869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.721115 (E_RNA) where: Base-Base interactions energy: -371.280 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.241 local terms energy: -132.200639 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -413.782176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.782176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.493327 (E_RNA) where: Base-Base interactions energy: -302.873 where: short stacking energy: -105.515 Base-Backbone interact. energy: 1.199 local terms energy: -115.818734 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -598.102505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440802 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.246 local terms energy: -160.246145 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -612.784546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.784546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853966 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.046 local terms energy: -167.331035 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -573.141280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085105 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.231 local terms energy: -160.534446 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -564.566514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.566514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613034 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -154.361 Base-Backbone interact. energy: 0.428 local terms energy: -148.475593 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -544.555347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.555347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.983893 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.042 local terms energy: -138.641713 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -42.748 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -543.440600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.683908 (E_RNA) where: Base-Base interactions energy: -405.612 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.034 local terms energy: -138.037503 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -528.021006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.021006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.217459 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.535 local terms energy: -133.762176 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -37.961 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -485.233151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.233151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.875157 (E_RNA) where: Base-Base interactions energy: -359.313 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.081 local terms energy: -126.481347 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -476.847558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.847558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.994954 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -136.627 Base-Backbone interact. energy: 0.090 local terms energy: -120.032499 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 2.147 (S_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: 146 Temperature: 1.350000 Total energy: -398.409765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.409765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.901852 (E_RNA) where: Base-Base interactions energy: -286.593 where: short stacking energy: -107.492 Base-Backbone interact. energy: 2.056 local terms energy: -120.364038 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.101438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.414301 (E_RNA) where: Base-Base interactions energy: -445.270 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.001 local terms energy: -165.296578 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -609.774563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.774563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.856642 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -167.261920 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -578.541272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.651883 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.300 local terms energy: -154.882132 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -45.217 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -564.477640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863517 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -154.422 Base-Backbone interact. energy: 0.293 local terms energy: -142.486362 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -552.841201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.841201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.504090 (E_RNA) where: Base-Base interactions energy: -413.994 where: short stacking energy: -159.767 Base-Backbone interact. energy: 0.971 local terms energy: -140.480671 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -532.590994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.590994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.239470 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -147.941 Base-Backbone interact. energy: 0.213 local terms energy: -145.616890 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -524.825025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242805 (E_RNA) where: Base-Base interactions energy: -390.520 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.048 local terms energy: -134.674013 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.167 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -484.033240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.033240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.534668 (E_RNA) where: Base-Base interactions energy: -352.542 where: short stacking energy: -127.581 Base-Backbone interact. energy: -1.109 local terms energy: -133.169005 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -491.440938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.440938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.897111 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -134.812 Base-Backbone interact. energy: 2.942 local terms energy: -135.149720 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -42.051 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -376.933943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.933943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.793255 (E_RNA) where: Base-Base interactions energy: -270.392 where: short stacking energy: -101.094 Base-Backbone interact. energy: 0.701 local terms energy: -117.101798 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -609.752971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.826872 (E_RNA) where: Base-Base interactions energy: -446.783 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.001 local terms energy: -163.043117 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -49.942 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: 148 Temperature: 0.950000 Total energy: -597.562933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.562933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749981 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.000 local terms energy: -155.065240 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -571.741472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.741472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263776 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.474 local terms energy: -143.773112 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -42.177 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -566.647674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.532810 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -159.924 Base-Backbone interact. energy: 2.278 local terms energy: -145.802489 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -44.912 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: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -565.361360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.361360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715638 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -160.421 Base-Backbone interact. energy: 1.065 local terms energy: -143.980530 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -532.275562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.275562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.879030 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.117 local terms energy: -142.380444 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -513.162561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.162561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.681155 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.498 local terms energy: -135.783862 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -40.971 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -479.873335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.873335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.717804 (E_RNA) where: Base-Base interactions energy: -361.510 where: short stacking energy: -135.489 Base-Backbone interact. energy: 0.454 local terms energy: -120.661723 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -508.596748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422059 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -144.245 Base-Backbone interact. energy: 1.603 local terms energy: -126.493556 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -390.888239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.888239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.606896 (E_RNA) where: Base-Base interactions energy: -288.200 where: short stacking energy: -122.032 Base-Backbone interact. energy: 2.722 local terms energy: -117.128787 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 11.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -604.721934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046363 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.001 local terms energy: -165.178417 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -611.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564039 (E_RNA) where: Base-Base interactions energy: -444.875 where: short stacking energy: -176.063 Base-Backbone interact. energy: -0.002 local terms energy: -167.058242 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -572.853435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289456 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.404 local terms energy: -146.944437 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -42.542 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -559.802037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081664 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.062 local terms energy: -147.738798 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -41.888 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -563.884053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.239417 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.318 local terms energy: -144.596355 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -524.483616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.916026 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.147 local terms energy: -133.759263 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -41.861 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: 149 Temperature: 1.200000 Total energy: -523.709964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.420563 (E_RNA) where: Base-Base interactions energy: -401.376 where: short stacking energy: -147.880 Base-Backbone interact. energy: 0.373 local terms energy: -123.417734 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -496.338918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.338918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008017 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -132.964 Base-Backbone interact. energy: 0.297 local terms energy: -119.974620 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -9.628 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -497.739062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.739062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.055167 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -138.848 Base-Backbone interact. energy: 0.737 local terms energy: -132.658413 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -364.316473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.316473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.333928 (E_RNA) where: Base-Base interactions energy: -264.253 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.054 local terms energy: -112.027799 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 12.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.686518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.919015 (E_RNA) where: Base-Base interactions energy: -448.533 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.001 local terms energy: -162.385136 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -603.027524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161566 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.002 local terms energy: -163.017252 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -574.196411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.196411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587052 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -159.123 Base-Backbone interact. energy: 0.588 local terms energy: -149.282038 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -43.992 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -568.044018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.563649 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.432 local terms energy: -158.712227 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -564.818557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234892 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.334 local terms energy: -153.106713 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -517.508230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.508230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.092853 (E_RNA) where: Base-Base interactions energy: -388.311 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.325 local terms energy: -129.456832 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -516.457306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.195101 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.392 local terms energy: -133.180416 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -505.223589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.223589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.406616 (E_RNA) where: Base-Base interactions energy: -373.827 where: short stacking energy: -141.497 Base-Backbone interact. energy: 3.011 local terms energy: -137.591029 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -484.650426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.650426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.857291 (E_RNA) where: Base-Base interactions energy: -364.417 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.308 local terms energy: -125.335107 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -380.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.711446 (E_RNA) where: Base-Base interactions energy: -273.377 where: short stacking energy: -108.952 Base-Backbone interact. energy: 2.491 local terms energy: -123.825632 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 14.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -610.623835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.821938 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.164 local terms energy: -158.464274 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -598.893737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.893737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314134 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.001 local terms energy: -162.528591 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -569.328414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721756 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.238 local terms energy: -157.292567 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -45.018 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -564.786836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.786836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.972689 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.253 local terms energy: -143.304889 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -554.677674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022295 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.413 local terms energy: -139.547662 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -517.559297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.559297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125160 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -141.134 Base-Backbone interact. energy: 1.658 local terms energy: -132.356427 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -509.010325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.478360 (E_RNA) where: Base-Base interactions energy: -396.531 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.020 local terms energy: -112.927040 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -37.135 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -501.719765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.821565 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.781 local terms energy: -139.681418 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -479.809716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.809716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.712179 (E_RNA) where: Base-Base interactions energy: -362.475 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.019 local terms energy: -120.218620 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -39.853 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -363.981205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.981205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.747059 (E_RNA) where: Base-Base interactions energy: -262.617 where: short stacking energy: -99.006 Base-Backbone interact. energy: 0.699 local terms energy: -118.828947 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 16.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -602.654001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.848881 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.001 local terms energy: -158.223987 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -51.947 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -605.205548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.205548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462306 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -175.990 Base-Backbone interact. energy: -0.046 local terms energy: -161.275177 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -570.271348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974340 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.423 local terms energy: -154.531417 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -567.676374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742713 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -157.542 Base-Backbone interact. energy: 0.196 local terms energy: -142.458292 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -41.660 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -530.599920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.599920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007645 (E_RNA) where: Base-Base interactions energy: -384.463 where: short stacking energy: -141.057 Base-Backbone interact. energy: 0.038 local terms energy: -146.582627 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -39.451 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -547.128676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.128676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440734 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.221 local terms energy: -135.999293 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -40.288 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: 152 Temperature: 1.200000 Total energy: -525.233739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.233739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723783 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -147.714 Base-Backbone interact. energy: 0.444 local terms energy: -136.018384 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -486.976711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.976711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433248 (E_RNA) where: Base-Base interactions energy: -350.157 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.806 local terms energy: -139.979904 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -497.879399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.879399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.194624 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -137.827 Base-Backbone interact. energy: 1.537 local terms energy: -126.460885 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -35.740 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: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -350.487342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.487342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.696461 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -94.981 Base-Backbone interact. energy: 0.385 local terms energy: -110.216599 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 14.209 (S_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: -603.777376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.777376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884961 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.002 local terms energy: -164.999313 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.462 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -602.429528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518067 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.000 local terms energy: -163.768659 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.937 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -583.011969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381313 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -160.280 Base-Backbone interact. energy: 0.298 local terms energy: -161.542673 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -566.004993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.004993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826285 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -159.597 Base-Backbone interact. energy: 1.766 local terms energy: -158.420643 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -45.422 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -518.073451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.073451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.098024 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -140.040 Base-Backbone interact. energy: 1.661 local terms energy: -141.594904 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -38.596 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -557.767740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.615011 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -158.922 Base-Backbone interact. energy: 0.268 local terms energy: -145.205349 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -41.555 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: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -512.661525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.661525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.509585 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -144.497 Base-Backbone interact. energy: 1.316 local terms energy: -133.265833 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -41.336 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -505.280806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730011 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -139.894 Base-Backbone interact. energy: -1.337 local terms energy: -125.898868 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -463.529341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.529341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.429308 (E_RNA) where: Base-Base interactions energy: -345.820 where: short stacking energy: -132.496 Base-Backbone interact. energy: 1.467 local terms energy: -125.099344 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -367.735194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.735194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.468133 (E_RNA) where: Base-Base interactions energy: -285.993 where: short stacking energy: -110.150 Base-Backbone interact. energy: 0.319 local terms energy: -96.794726 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 14.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.939934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.109722 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.044 local terms energy: -166.768064 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.705980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.705980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.962316 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.028 local terms energy: -157.183702 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -575.595587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.595587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663868 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.182 local terms energy: -159.700811 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -564.183962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.642762 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -160.528 Base-Backbone interact. energy: 0.051 local terms energy: -147.955489 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -557.051612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.051612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.432266 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.278 local terms energy: -139.833048 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -517.489625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834057 (E_RNA) where: Base-Base interactions energy: -380.804 where: short stacking energy: -141.807 Base-Backbone interact. energy: 0.546 local terms energy: -138.575570 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -521.981539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.981539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.427348 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.288 local terms energy: -121.048830 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -513.396833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.396833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.121226 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -133.654 Base-Backbone interact. energy: 4.174 local terms energy: -142.686695 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -467.119576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.119576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.054444 (E_RNA) where: Base-Base interactions energy: -343.594 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.479 local terms energy: -127.981818 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -367.441617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.441617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.276185 (E_RNA) where: Base-Base interactions energy: -284.158 where: short stacking energy: -103.713 Base-Backbone interact. energy: 3.513 local terms energy: -100.631236 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 13.835 (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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -606.725462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969349 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.575 local terms energy: -168.104975 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -47.886 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: 155 Temperature: 0.950000 Total energy: -585.699407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915568 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.228 local terms energy: -165.358053 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -598.343560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.343560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476456 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.001 local terms energy: -164.524886 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -51.562 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -563.631618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856690 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.043 local terms energy: -146.036549 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -547.411005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176091 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.130 local terms energy: -143.747355 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -543.348098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776781 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -147.379 Base-Backbone interact. energy: 0.355 local terms energy: -142.679342 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -42.617 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -514.838698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.838698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.232289 (E_RNA) where: Base-Base interactions energy: -379.798 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.244 local terms energy: -136.190890 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -43.106 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -500.492178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.649821 (E_RNA) where: Base-Base interactions energy: -369.227 where: short stacking energy: -129.719 Base-Backbone interact. energy: -0.842 local terms energy: -136.580777 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -433.458940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.458940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.647658 (E_RNA) where: Base-Base interactions energy: -323.479 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.293 local terms energy: -112.875939 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 3.189 (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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -352.239180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.239180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.990981 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -91.819 Base-Backbone interact. energy: 0.344 local terms energy: -104.092020 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 16.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.008432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.008432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187587 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.124 local terms energy: -166.072561 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -51.014 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -583.846867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070148 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.267 local terms energy: -154.820112 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -602.358466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432390 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.002 local terms energy: -159.460199 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -555.548495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839626 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -152.679 Base-Backbone interact. energy: 1.090 local terms energy: -146.221126 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -535.253803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.253803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.507226 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -146.636 Base-Backbone interact. energy: 1.524 local terms energy: -140.501151 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -547.765035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.765035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244095 (E_RNA) where: Base-Base interactions energy: -406.640 where: short stacking energy: -149.327 Base-Backbone interact. energy: 0.326 local terms energy: -141.929989 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -498.258044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.258044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402563 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.269 local terms energy: -120.980095 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -512.853949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.853949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.979652 (E_RNA) where: Base-Base interactions energy: -379.403 where: short stacking energy: -146.439 Base-Backbone interact. energy: 1.158 local terms energy: -135.734193 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -447.768221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.768221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.254628 (E_RNA) where: Base-Base interactions energy: -322.784 where: short stacking energy: -123.103 Base-Backbone interact. energy: -0.032 local terms energy: -138.174666 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -374.640133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.640133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.463244 (E_RNA) where: Base-Base interactions energy: -270.865 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.613 local terms energy: -109.985101 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 6.823 (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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.483985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.483985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610793 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.003 local terms energy: -169.045736 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -50.303 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: 157 Temperature: 0.950000 Total energy: -603.729119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.729119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.395619 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.001 local terms energy: -167.079483 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -581.946815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117181 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.108 local terms energy: -158.616770 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.893 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -551.736247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059557 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.178 local terms energy: -144.507845 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -39.803 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -544.890596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.890596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544603 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -150.817 Base-Backbone interact. energy: 0.371 local terms energy: -148.347101 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -514.879995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341390 (E_RNA) where: Base-Base interactions energy: -377.240 where: short stacking energy: -134.087 Base-Backbone interact. energy: 0.519 local terms energy: -138.620432 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -36.346 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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -556.908967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.908967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.357955 (E_RNA) where: Base-Base interactions energy: -411.963 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.052 local terms energy: -145.343321 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -41.865 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -520.065802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.065802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.676888 (E_RNA) where: Base-Base interactions energy: -393.510 where: short stacking energy: -145.866 Base-Backbone interact. energy: 0.550 local terms energy: -127.716820 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -40.741 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -443.601487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.601487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.607997 (E_RNA) where: Base-Base interactions energy: -317.619 where: short stacking energy: -112.485 Base-Backbone interact. energy: -0.003 local terms energy: -133.525112 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -364.685118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.685118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.317457 (E_RNA) where: Base-Base interactions energy: -273.136 where: short stacking energy: -104.069 Base-Backbone interact. energy: 0.630 local terms energy: -107.811796 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 15.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -608.738906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.738906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.797006 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.003 local terms energy: -163.856897 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.297 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -606.551075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.551075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911223 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.001 local terms energy: -167.219869 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.676 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -578.462847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614437 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.269 local terms energy: -148.752570 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -43.249 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -546.881171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.163508 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -144.264 Base-Backbone interact. energy: -1.104 local terms energy: -150.561395 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -565.659957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754130 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -158.805 Base-Backbone interact. energy: 0.666 local terms energy: -149.415630 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -48.929 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: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -517.399558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.884708 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -148.500 Base-Backbone interact. energy: 1.005 local terms energy: -136.733420 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -38.826 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -552.145123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.145123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.517746 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.157 local terms energy: -143.321820 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -513.228626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.551427 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -152.262 Base-Backbone interact. energy: 4.875 local terms energy: -132.546193 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -509.929018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.929018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.689386 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -143.446 Base-Backbone interact. energy: 0.239 local terms energy: -129.812533 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -313.596244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.596244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.217574 (E_RNA) where: Base-Base interactions energy: -229.980 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.310 local terms energy: -99.927032 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 16.621 (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: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.758172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831020 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.000 local terms energy: -164.897720 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -48.663 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -606.545562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.545562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.806247 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -166.951 Base-Backbone interact. energy: 0.252 local terms energy: -164.727007 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -579.259055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577079 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.133 local terms energy: -160.630080 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.412 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -579.464924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795004 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.318 local terms energy: -152.032851 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -549.220446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.220446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570984 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -151.585 Base-Backbone interact. energy: 5.333 local terms energy: -142.503201 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -38.998 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: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -568.401383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.401383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668562 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.008 local terms energy: -147.046996 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -513.652519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.016620 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -141.563 Base-Backbone interact. energy: 4.005 local terms energy: -141.542529 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -512.168183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.168183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.812648 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.080 local terms energy: -123.747084 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -36.602 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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -491.919065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.919065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.839707 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -143.074 Base-Backbone interact. energy: 1.444 local terms energy: -115.699710 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -282.775391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.775391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.634110 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -84.861 Base-Backbone interact. energy: -0.958 local terms energy: -105.390922 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 28.859 (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: 160 Temperature: 0.900000 Total energy: -608.073569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378306 (E_RNA) where: Base-Base interactions energy: -436.018 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.000 local terms energy: -172.360232 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -598.605756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805762 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.001 local terms energy: -163.943959 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -586.539230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.539230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068020 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -163.206 Base-Backbone interact. energy: 0.655 local terms energy: -160.137338 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -573.372925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775088 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.005 local terms energy: -141.616669 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -48.794 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -577.234231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525668 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.001 local terms energy: -150.319031 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -525.915406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.915406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828664 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -151.294 Base-Backbone interact. energy: 4.140 local terms energy: -134.726877 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -530.831203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.528775 (E_RNA) where: Base-Base interactions energy: -390.510 where: short stacking energy: -147.650 Base-Backbone interact. energy: 0.072 local terms energy: -141.091166 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -503.935681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.935681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.397652 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -135.809 Base-Backbone interact. energy: 1.757 local terms energy: -131.596141 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -497.730106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.730106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.558215 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -136.847 Base-Backbone interact. energy: 0.172 local terms energy: -130.392470 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -37.912 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -289.676535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.676535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.060202 (E_RNA) where: Base-Base interactions energy: -203.806 where: short stacking energy: -85.890 Base-Backbone interact. energy: -1.299 local terms energy: -105.955302 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 21.384 (S_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: 161 Temperature: 0.900000 Total energy: -607.018292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.265637 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.005 local terms energy: -167.319250 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -51.247 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -599.031578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.321730 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.000 local terms energy: -169.243095 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -49.988 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -586.478450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967565 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.001 local terms energy: -153.895087 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.303 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -594.775027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.775027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200189 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.001 local terms energy: -153.672490 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.119 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: 161 Temperature: 1.100000 Total energy: -577.634935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.793230 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.124 local terms energy: -146.633480 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -49.439 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -541.249273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.249273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621224 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -141.685 Base-Backbone interact. energy: 0.435 local terms energy: -144.095239 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -42.387 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -533.263779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.263779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.432003 (E_RNA) where: Base-Base interactions energy: -397.596 where: short stacking energy: -142.565 Base-Backbone interact. energy: -1.105 local terms energy: -134.731660 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.118 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: 161 Temperature: 1.250000 Total energy: -524.375077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.390067 (E_RNA) where: Base-Base interactions energy: -380.818 where: short stacking energy: -139.349 Base-Backbone interact. energy: -0.282 local terms energy: -144.290427 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -478.844895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.844895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.898461 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -126.985 Base-Backbone interact. energy: -0.456 local terms energy: -123.106989 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -303.565259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.565259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.489379 (E_RNA) where: Base-Base interactions energy: -239.770 where: short stacking energy: -92.185 Base-Backbone interact. energy: 0.447 local terms energy: -93.166612 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 28.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -610.867698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.867698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.959320 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.289 local terms energy: -167.112652 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -47.739 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.455640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.455640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603093 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -168.456 Base-Backbone interact. energy: 0.446 local terms energy: -160.733567 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -594.862976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968311 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.023 local terms energy: -157.933058 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.739 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: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -589.173592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.339410 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.001 local terms energy: -154.891688 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -576.151915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404148 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.493 local terms energy: -153.134674 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -48.616 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -550.747938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250013 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -156.199 Base-Backbone interact. energy: 0.136 local terms energy: -142.203265 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -42.964 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -514.266592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.266592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.650273 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -142.956 Base-Backbone interact. energy: 1.148 local terms energy: -138.532818 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -517.245248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789556 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.040 local terms energy: -129.314426 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -509.591285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.591285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459904 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -148.175 Base-Backbone interact. energy: 3.289 local terms energy: -125.315178 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -40.262 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: 162 Temperature: 1.350000 Total energy: -396.290794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.290794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.954329 (E_RNA) where: Base-Base interactions energy: -300.423 where: short stacking energy: -110.939 Base-Backbone interact. energy: -0.236 local terms energy: -117.295516 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 21.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -606.883345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971845 (E_RNA) where: Base-Base interactions energy: -441.955 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.001 local terms energy: -165.015603 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -606.416431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.416431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468816 (E_RNA) where: Base-Base interactions energy: -442.322 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.289 local terms energy: -163.857700 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.387 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: 163 Temperature: 1.000000 Total energy: -599.350572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538321 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -164.897966 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.638 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -562.833954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.833954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.084549 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -158.167 Base-Backbone interact. energy: 0.168 local terms energy: -131.705723 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -44.729 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: 163 Temperature: 1.100000 Total energy: -571.265897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348614 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.013 local terms energy: -147.596080 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -533.533781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.646695 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -142.712 Base-Backbone interact. energy: 7.366 local terms energy: -143.669959 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -40.521 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -530.315818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.315818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.567215 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -149.843 Base-Backbone interact. energy: 0.846 local terms energy: -139.980704 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -525.216089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.216089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.474873 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -150.917 Base-Backbone interact. energy: 2.333 local terms energy: -127.792650 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -41.060 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: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -516.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.114683 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -141.692 Base-Backbone interact. energy: 0.792 local terms energy: -122.184936 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -368.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.287688 (E_RNA) where: Base-Base interactions energy: -278.356 where: short stacking energy: -114.022 Base-Backbone interact. energy: 1.318 local terms energy: -111.249191 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 20.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.800204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.800204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.829094 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.000 local terms energy: -165.841958 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.997070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208335 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.002 local terms energy: -160.035070 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -596.283712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444706 (E_RNA) where: Base-Base interactions energy: -447.967 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.042 local terms energy: -148.435109 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -587.614970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685463 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.002 local terms energy: -150.776367 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -49.716 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: 164 Temperature: 1.100000 Total energy: -568.751327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.751327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959582 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.003 local terms energy: -146.364215 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -43.090 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -532.019181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.305280 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -148.837 Base-Backbone interact. energy: 0.930 local terms energy: -139.891957 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -532.924515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.924515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386130 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -149.541 Base-Backbone interact. energy: 0.351 local terms energy: -135.844035 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -40.793 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: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -517.092415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.092415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.733084 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -151.754 Base-Backbone interact. energy: 2.143 local terms energy: -127.759376 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -499.206084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.206084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.206243 (E_RNA) where: Base-Base interactions energy: -366.339 where: short stacking energy: -132.350 Base-Backbone interact. energy: 1.603 local terms energy: -135.469670 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -377.505055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.786772 (E_RNA) where: Base-Base interactions energy: -291.033 where: short stacking energy: -110.990 Base-Backbone interact. energy: 0.351 local terms energy: -109.104537 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 22.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -612.620652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.620652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.902446 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.239 local terms energy: -169.678610 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -603.201650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.288626 (E_RNA) where: Base-Base interactions energy: -439.273 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.125 local terms energy: -163.890520 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.385 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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -594.329370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499304 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.005 local terms energy: -160.114665 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -591.629420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777997 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.001 local terms energy: -161.586739 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -565.840657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239096 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.051 local terms energy: -146.442402 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.075 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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -507.918685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.918685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.691668 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.300 local terms energy: -131.815983 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -35.712 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: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -530.909297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.909297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043014 (E_RNA) where: Base-Base interactions energy: -400.272 where: short stacking energy: -152.053 Base-Backbone interact. energy: 0.410 local terms energy: -132.181045 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -518.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.708073 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.466 local terms energy: -135.514588 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -528.158319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.158319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.536055 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.158 local terms energy: -130.547999 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -41.181 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -364.373979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.373979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.436406 (E_RNA) where: Base-Base interactions energy: -273.352 where: short stacking energy: -99.253 Base-Backbone interact. energy: 4.663 local terms energy: -117.747746 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 22.062 (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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -607.566836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.566836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.937795 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.001 local terms energy: -165.653924 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -591.377355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.531645 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.295 local terms energy: -157.209994 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -600.762905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072117 (E_RNA) where: Base-Base interactions energy: -445.668 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.041 local terms energy: -155.362610 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -580.312849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.312849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469979 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.001 local terms energy: -148.087825 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.628 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -575.759466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354085 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.083 local terms energy: -146.004664 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -505.213954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.213954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.645147 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.736 local terms energy: -129.395654 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -526.004026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.533295 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -142.978 Base-Backbone interact. energy: 0.137 local terms energy: -138.125907 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -38.584 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -512.370811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.370811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.582668 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -149.115 Base-Backbone interact. energy: 0.747 local terms energy: -132.323035 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.944 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -528.904737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.904737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.705030 (E_RNA) where: Base-Base interactions energy: -396.453 where: short stacking energy: -148.144 Base-Backbone interact. energy: 1.204 local terms energy: -134.456116 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -367.091302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.123274 (E_RNA) where: Base-Base interactions energy: -278.612 where: short stacking energy: -98.724 Base-Backbone interact. energy: 4.538 local terms energy: -112.049045 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 19.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -610.143467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.143467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.309463 (E_RNA) where: Base-Base interactions energy: -444.581 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.001 local terms energy: -166.024530 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -609.000557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.000557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605639 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.000 local terms energy: -171.853429 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -52.455 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -578.590465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718569 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.002 local terms energy: -145.035374 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.980 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -570.625825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.625825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969051 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.049 local terms energy: -139.939313 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -572.556766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864509 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.043 local terms energy: -153.472143 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -538.326617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563637 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -144.455 Base-Backbone interact. energy: 0.781 local terms energy: -139.216085 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -507.385798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996497 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.741 local terms energy: -128.312840 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -36.583 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: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -535.914711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.914711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.024537 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.046 local terms energy: -138.707336 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -42.591 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -498.636418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.636418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.106864 (E_RNA) where: Base-Base interactions energy: -363.389 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.281 local terms energy: -136.437298 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -40.150 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -355.245855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.245855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.744211 (E_RNA) where: Base-Base interactions energy: -276.135 where: short stacking energy: -101.340 Base-Backbone interact. energy: 0.098 local terms energy: -97.707003 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 18.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.425766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.425766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.611900 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -176.294 Base-Backbone interact. energy: -0.001 local terms energy: -163.790966 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -53.264 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -597.774376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041716 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.000 local terms energy: -161.664289 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.707 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -588.886063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.886063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223280 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.013 local terms energy: -160.882177 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -578.758341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.039684 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.488 local terms energy: -156.212977 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -583.198106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327303 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.002 local terms energy: -139.643525 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -536.349129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.349129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519239 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -147.261 Base-Backbone interact. energy: 0.795 local terms energy: -134.084257 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -539.262960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.721172 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.171 local terms energy: -141.218164 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -508.180254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.180254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.698251 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.011 local terms energy: -134.860322 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -516.392779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.392779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.890824 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -143.231 Base-Backbone interact. energy: 0.862 local terms energy: -128.675488 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -40.919 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -342.803754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.803754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.074054 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -93.538 Base-Backbone interact. energy: 0.326 local terms energy: -109.955229 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 15.270 (S_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: 169 Temperature: 0.900000 Total energy: -608.268287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.268287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614163 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.000 local terms energy: -161.573336 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -594.650161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055843 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.001 local terms energy: -154.531555 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -49.495 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -599.788951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.788951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.170370 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.000 local terms energy: -159.645226 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.453 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -580.294598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701497 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.002 local terms energy: -150.654497 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -578.710532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878496 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.004 local terms energy: -148.336121 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.125 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -544.911875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.425590 (E_RNA) where: Base-Base interactions energy: -410.449 where: short stacking energy: -154.726 Base-Backbone interact. energy: 3.766 local terms energy: -138.742687 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -44.323 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -518.087237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.087237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.688888 (E_RNA) where: Base-Base interactions energy: -384.149 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.822 local terms energy: -133.717582 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -517.204576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.204576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.651086 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.345 local terms energy: -130.448049 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.487 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -506.505418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.505418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303478 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -136.468 Base-Backbone interact. energy: 1.949 local terms energy: -138.211387 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -331.660770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.718264 (E_RNA) where: Base-Base interactions energy: -243.648 where: short stacking energy: -91.424 Base-Backbone interact. energy: 0.318 local terms energy: -110.388307 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 22.057 (S_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: 170 Temperature: 0.900000 Total energy: -608.299909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.299909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419501 (E_RNA) where: Base-Base interactions energy: -448.865 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.117 local terms energy: -159.438260 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.530 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -605.020289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138468 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.002 local terms energy: -169.930680 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -594.768319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.002584 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.001 local terms energy: -163.166978 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -595.739880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.084172 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.122 local terms energy: -160.235491 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -569.666534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022173 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.160 local terms energy: -147.469517 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -571.125421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.877686 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.002 local terms energy: -148.828355 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -46.054 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -538.357965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.357965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.640704 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.077 local terms energy: -136.006835 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -515.985900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.985900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.416212 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.097 local terms energy: -130.319929 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -499.035213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.035213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.690056 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -139.437 Base-Backbone interact. energy: 0.627 local terms energy: -128.823026 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -334.028334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.028334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.771528 (E_RNA) where: Base-Base interactions energy: -250.998 where: short stacking energy: -89.452 Base-Backbone interact. energy: -0.286 local terms energy: -103.487962 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 20.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -615.503245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.503245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.812283 (E_RNA) where: Base-Base interactions energy: -447.820 where: short stacking energy: -178.250 Base-Backbone interact. energy: -0.002 local terms energy: -167.990401 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -607.435368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.435368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.006845 (E_RNA) where: Base-Base interactions energy: -444.540 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.004 local terms energy: -163.463306 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -601.631589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.631589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728453 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.000 local terms energy: -160.807263 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -584.654401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298743 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.010 local terms energy: -150.481720 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.773 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -585.181957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655934 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -165.029 Base-Backbone interact. energy: 0.150 local terms energy: -159.978732 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.994 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -542.972838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.972838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167598 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -146.426 Base-Backbone interact. energy: 0.137 local terms energy: -137.586580 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -41.274 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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -561.466621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618996 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.015 local terms energy: -138.111848 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -47.199 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -502.019151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.019151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.943671 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.354 local terms energy: -114.451115 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -483.239419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.239419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.917639 (E_RNA) where: Base-Base interactions energy: -343.234 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.146 local terms energy: -142.537655 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -353.441675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.441675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.407242 (E_RNA) where: Base-Base interactions energy: -268.700 where: short stacking energy: -97.890 Base-Backbone interact. energy: 3.094 local terms energy: -95.801091 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -608.139750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.286400 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -173.538 Base-Backbone interact. energy: -0.003 local terms energy: -170.329244 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -598.338841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.338841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730567 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.003 local terms energy: -153.544946 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -610.237735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.237735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477317 (E_RNA) where: Base-Base interactions energy: -453.279 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.001 local terms energy: -157.197756 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -52.488 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -582.111707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445341 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.003 local terms energy: -156.170799 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -590.285249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693439 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.001 local terms energy: -155.075974 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.696 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -550.514405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.514405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743058 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -148.861 Base-Backbone interact. energy: 4.904 local terms energy: -148.542379 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -40.103 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -563.293417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.293417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.721962 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.299 local terms energy: -137.849559 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.266 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -509.010830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.010830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.602240 (E_RNA) where: Base-Base interactions energy: -380.250 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.839 local terms energy: -130.513552 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -500.294100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.294100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030795 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -141.938 Base-Backbone interact. energy: 3.414 local terms energy: -126.418745 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -372.813445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.813445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.818289 (E_RNA) where: Base-Base interactions energy: -265.591 where: short stacking energy: -93.770 Base-Backbone interact. energy: 3.168 local terms energy: -119.395635 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -606.447272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.447272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.492733 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.004 local terms energy: -165.410080 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -602.735416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954727 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.001 local terms energy: -165.082942 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -599.450906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.450906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916583 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.000 local terms energy: -161.684962 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -597.963949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.963949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354384 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.042 local terms energy: -150.652195 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.536 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: 173 Temperature: 1.100000 Total energy: -574.749557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967093 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.000 local terms energy: -148.858609 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -562.009718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123798 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.001 local terms energy: -139.329156 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -534.610623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.610623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.210800 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -150.562 Base-Backbone interact. energy: -0.017 local terms energy: -135.355404 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -502.552152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.552152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.962499 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -128.990 Base-Backbone interact. energy: 2.451 local terms energy: -145.882610 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -486.614132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.614132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058978 (E_RNA) where: Base-Base interactions energy: -351.845 where: short stacking energy: -132.682 Base-Backbone interact. energy: -0.522 local terms energy: -135.691250 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -36.675 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -364.048413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.048413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.449029 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -94.382 Base-Backbone interact. energy: -1.369 local terms energy: -102.602245 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 10.401 (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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.978015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.978015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144275 (E_RNA) where: Base-Base interactions energy: -450.379 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.001 local terms energy: -162.764345 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.975157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.189297 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.005 local terms energy: -160.595922 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -52.191 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -598.250738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421114 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.004 local terms energy: -157.642565 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.390 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -586.007979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.231493 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.010 local terms energy: -156.288278 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.510 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -575.577434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.577434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433087 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.489 local terms energy: -155.694072 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.856 (S_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: 174 Temperature: 1.150000 Total energy: -570.702481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.702481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213900 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -166.901 Base-Backbone interact. energy: -0.001 local terms energy: -146.176835 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.036 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -506.353524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.678355 (E_RNA) where: Base-Base interactions energy: -377.934 where: short stacking energy: -148.540 Base-Backbone interact. energy: 2.131 local terms energy: -130.875536 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -521.107599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.107599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.629116 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.029 local terms energy: -137.572114 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -512.127427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.127427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.548220 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -143.146 Base-Backbone interact. energy: 9.512 local terms energy: -121.846008 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -39.600 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -337.348358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.348358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.908990 (E_RNA) where: Base-Base interactions energy: -246.972 where: short stacking energy: -84.056 Base-Backbone interact. energy: 1.121 local terms energy: -109.057338 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 17.561 (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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -611.819546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.921464 (E_RNA) where: Base-Base interactions energy: -450.121 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.001 local terms energy: -161.800030 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -52.262 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -601.214531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.214531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604166 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.001 local terms energy: -167.538419 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.881 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -597.617024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748135 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.043 local terms energy: -159.322281 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -585.288481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546106 (E_RNA) where: Base-Base interactions energy: -431.111 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.124 local terms energy: -154.311172 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -585.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094579 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.157 local terms energy: -156.187068 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -573.074395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.074395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244052 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.007 local terms energy: -149.292655 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.026 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: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -525.383961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.383961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.919879 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.032 local terms energy: -132.116174 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -499.638592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.638592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.317103 (E_RNA) where: Base-Base interactions energy: -358.701 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.197 local terms energy: -142.419324 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -524.597270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.597270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307941 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -148.953 Base-Backbone interact. energy: 0.216 local terms energy: -130.789046 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -336.063216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.063216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.968079 (E_RNA) where: Base-Base interactions energy: -240.905 where: short stacking energy: -98.250 Base-Backbone interact. energy: -0.369 local terms energy: -111.694096 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 16.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -603.451658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.451658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.674468 (E_RNA) where: Base-Base interactions energy: -444.881 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.001 local terms energy: -160.075701 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -607.008700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.008700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174670 (E_RNA) where: Base-Base interactions energy: -444.113 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.003 local terms energy: -163.058689 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -595.329947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507936 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -171.297 Base-Backbone interact. energy: -0.151 local terms energy: -158.786713 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -596.625859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923547 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.587 local terms energy: -157.553727 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -51.157 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -590.150630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849673 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.001 local terms energy: -158.785715 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.901 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -582.128738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.128738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216874 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.239 local terms energy: -151.428708 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -527.555184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016584 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -150.428 Base-Backbone interact. energy: 3.822 local terms energy: -138.492409 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -504.316818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.316818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.559518 (E_RNA) where: Base-Base interactions energy: -368.090 where: short stacking energy: -131.773 Base-Backbone interact. energy: 0.764 local terms energy: -138.233330 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -522.072635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.072635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495644 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -144.556 Base-Backbone interact. energy: 0.119 local terms energy: -137.849908 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -345.082238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.082238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.484612 (E_RNA) where: Base-Base interactions energy: -252.317 where: short stacking energy: -91.960 Base-Backbone interact. energy: 1.062 local terms energy: -105.229645 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 11.402 (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: 177 Temperature: 0.900000 Total energy: -609.918182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.918182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.049878 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.000 local terms energy: -173.712612 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -605.575070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.575070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.860224 (E_RNA) where: Base-Base interactions energy: -443.604 where: short stacking energy: -174.756 Base-Backbone interact. energy: -0.000 local terms energy: -162.255824 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -591.463512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739654 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.010 local terms energy: -158.175747 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -591.683637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205551 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.001 local terms energy: -161.606681 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -579.858844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.858844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492948 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.007 local terms energy: -153.878466 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -586.659668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112129 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.212 local terms energy: -150.044406 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -541.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386781 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -153.108 Base-Backbone interact. energy: 1.845 local terms energy: -139.390362 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -540.091026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458063 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -146.543 Base-Backbone interact. energy: -1.020 local terms energy: -142.135651 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -42.357 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -489.661018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.661018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.994512 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -132.730 Base-Backbone interact. energy: -1.424 local terms energy: -123.110805 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -364.735119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.735119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392556 (E_RNA) where: Base-Base interactions energy: -274.084 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.527 local terms energy: -100.781135 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 10.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -605.648980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.648980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.733400 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.003 local terms energy: -161.399068 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.950 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.259321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323145 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.001 local terms energy: -166.133271 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -51.721 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -592.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031535 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.002 local terms energy: -161.950872 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -596.263330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438924 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.003 local terms energy: -160.460769 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.676 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.395903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729814 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.005 local terms energy: -156.940186 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -576.602685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.602685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741233 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.123 local terms energy: -153.271737 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.798 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -527.918997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.161917 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -139.069 Base-Backbone interact. energy: 0.758 local terms energy: -136.286876 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -39.891 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -529.892918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.892918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718557 (E_RNA) where: Base-Base interactions energy: -395.018 where: short stacking energy: -146.168 Base-Backbone interact. energy: 0.117 local terms energy: -135.817173 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -490.284305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.284305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.457932 (E_RNA) where: Base-Base interactions energy: -361.245 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.081 local terms energy: -133.131806 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -356.112088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.112088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.048169 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -96.208 Base-Backbone interact. energy: 1.769 local terms energy: -108.976501 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -612.612046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.612046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.773467 (E_RNA) where: Base-Base interactions energy: -447.709 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.062964 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.581288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.581288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.700047 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.000 local terms energy: -164.071196 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -595.710121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.710121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.955750 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.003 local terms energy: -162.564964 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -586.430394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.711287 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.017 local terms energy: -146.122684 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.581 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -600.434658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.434658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790672 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.289 local terms energy: -169.201672 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.082 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -540.987418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.987418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.326037 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.068 local terms energy: -135.204632 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -576.876364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277465 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.076 local terms energy: -154.717637 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -51.233 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -530.136662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.136662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.640999 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.268 local terms energy: -136.000161 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -41.093 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -502.458749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.458749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.647689 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -134.023 Base-Backbone interact. energy: 1.355 local terms energy: -137.167431 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -331.718668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.718668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.442123 (E_RNA) where: Base-Base interactions energy: -253.625 where: short stacking energy: -102.051 Base-Backbone interact. energy: 3.605 local terms energy: -94.422351 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 12.723 (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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -606.767046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054973 (E_RNA) where: Base-Base interactions energy: -437.856 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.002 local terms energy: -169.196139 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -598.472070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.736138 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.660881 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -581.421261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.421261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.831068 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -162.437 Base-Backbone interact. energy: 0.372 local terms energy: -155.829282 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -49.624 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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -597.218325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538248 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.239 local terms energy: -164.031768 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -600.620176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.620176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769929 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -158.626563 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -51.840 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -522.696258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.696258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.049778 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -143.329 Base-Backbone interact. energy: 1.647 local terms energy: -125.521043 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -574.370107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662642 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.000 local terms energy: -157.738868 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -530.700051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.066441 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -156.453 Base-Backbone interact. energy: 1.048 local terms energy: -126.516532 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -42.781 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: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -492.852864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.852864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.214093 (E_RNA) where: Base-Base interactions energy: -368.609 where: short stacking energy: -134.947 Base-Backbone interact. energy: 0.450 local terms energy: -126.054175 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -324.785828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.785828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.483484 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.464 local terms energy: -97.544848 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 8.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -600.871147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.871147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128622 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.124 local terms energy: -158.849238 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -594.661737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.815007 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.720 local terms energy: -164.900912 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -589.145985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.145985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299787 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -171.751 Base-Backbone interact. energy: 1.032 local terms energy: -151.785815 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.143 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -596.159911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466760 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.002 local terms energy: -161.531725 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.743 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -583.964482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306804 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.001 local terms energy: -146.817753 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.759 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: 181 Temperature: 1.150000 Total energy: -575.681129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154129 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.003 local terms energy: -146.041594 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -508.196883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.196883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.966629 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -140.430 Base-Backbone interact. energy: 5.209 local terms energy: -142.884134 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -502.978835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.978835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.413978 (E_RNA) where: Base-Base interactions energy: -374.811 where: short stacking energy: -138.984 Base-Backbone interact. energy: 0.229 local terms energy: -129.831577 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -526.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715632 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -149.114 Base-Backbone interact. energy: 0.344 local terms energy: -128.926273 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.313 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -300.628428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.628428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.865147 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -89.026 Base-Backbone interact. energy: -0.887 local terms energy: -108.710035 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 19.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -618.653718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.653718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.817663 (E_RNA) where: Base-Base interactions energy: -453.919 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.000 local terms energy: -164.897958 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.226 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -605.556521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.556521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.852137 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.587 local terms energy: -161.738351 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.971 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -599.532739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633675 (E_RNA) where: Base-Base interactions energy: -437.461 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.001 local terms energy: -162.171282 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -581.967725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236291 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.015 local terms energy: -150.015990 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -574.776879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962389 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.006 local terms energy: -152.292135 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -579.034913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.034913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.454216 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.001 local terms energy: -157.107307 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -519.598798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.598798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.236821 (E_RNA) where: Base-Base interactions energy: -389.175 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.469 local terms energy: -130.591905 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -503.946388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.946388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.862135 (E_RNA) where: Base-Base interactions energy: -366.536 where: short stacking energy: -135.303 Base-Backbone interact. energy: 0.123 local terms energy: -138.448860 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.916 (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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -523.761958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.761958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.570875 (E_RNA) where: Base-Base interactions energy: -397.647 where: short stacking energy: -149.348 Base-Backbone interact. energy: 0.506 local terms energy: -127.429619 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -40.934 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -325.425955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.425955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.927863 (E_RNA) where: Base-Base interactions energy: -243.175 where: short stacking energy: -90.155 Base-Backbone interact. energy: 0.693 local terms energy: -99.573653 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 16.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -611.937822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.937822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081080 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.004 local terms energy: -168.982085 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.966 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -610.571883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.958790 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.083 local terms energy: -170.020381 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -589.547786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711795 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.001 local terms energy: -148.425615 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -583.591756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880301 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.002 local terms energy: -150.988267 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -583.148692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377507 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.010 local terms energy: -154.678013 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -50.033 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: 183 Temperature: 1.150000 Total energy: -516.028195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.028195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975096 (E_RNA) where: Base-Base interactions energy: -375.661 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.227 local terms energy: -143.086208 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -572.536232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.115890 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.000 local terms energy: -158.764273 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -520.789054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.789054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.465882 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -148.090 Base-Backbone interact. energy: 0.523 local terms energy: -124.944585 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -512.238736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314360 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -144.656 Base-Backbone interact. energy: 5.141 local terms energy: -133.311979 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -336.992758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.992758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.619053 (E_RNA) where: Base-Base interactions energy: -244.775 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.726 local terms energy: -106.117856 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 14.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.225406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.225406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530986 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.001 local terms energy: -164.546721 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -606.157137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.157137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.337092 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.123 local terms energy: -161.655460 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.162 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -599.731848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.731848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884154 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.001 local terms energy: -165.029169 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -51.243 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -588.687021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973969 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.123 local terms energy: -149.845393 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.776 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -585.656824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160897 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.001 local terms energy: -158.592587 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -515.693812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.693812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.140781 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -142.760 Base-Backbone interact. energy: 2.152 local terms energy: -140.375281 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -567.690899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986718 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -164.742 Base-Backbone interact. energy: 1.149 local terms energy: -144.075833 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -516.066072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.066072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.179798 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -151.433 Base-Backbone interact. energy: 0.624 local terms energy: -125.254369 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -40.804 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -489.098255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.098255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.558158 (E_RNA) where: Base-Base interactions energy: -361.605 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.900 local terms energy: -130.053120 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -340.592449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.592449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.386784 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -89.740 Base-Backbone interact. energy: 0.505 local terms energy: -108.901747 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -611.004802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.004802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.405949 (E_RNA) where: Base-Base interactions energy: -451.996 where: short stacking energy: -178.977 Base-Backbone interact. energy: -0.159 local terms energy: -159.250950 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -606.597341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.597341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.658794 (E_RNA) where: Base-Base interactions energy: -447.818 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.002 local terms energy: -161.312519 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -596.659582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.659582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890919 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.000 local terms energy: -162.572892 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -591.512317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668113 (E_RNA) where: Base-Base interactions energy: -435.257 where: short stacking energy: -170.126 Base-Backbone interact. energy: 0.084 local terms energy: -156.495693 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -589.964600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145970 (E_RNA) where: Base-Base interactions energy: -431.115 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.029745 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -52.462 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -578.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722826 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.002 local terms energy: -160.009878 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.516 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -509.490468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.490468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.531850 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -136.811 Base-Backbone interact. energy: -0.682 local terms energy: -146.443290 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -516.889066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.889066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998454 (E_RNA) where: Base-Base interactions energy: -380.927 where: short stacking energy: -141.205 Base-Backbone interact. energy: 1.070 local terms energy: -138.140482 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -484.802776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.802776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.949671 (E_RNA) where: Base-Base interactions energy: -359.871 where: short stacking energy: -130.267 Base-Backbone interact. energy: 0.992 local terms energy: -127.070528 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -357.331056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.331056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.459343 (E_RNA) where: Base-Base interactions energy: -255.947 where: short stacking energy: -99.509 Base-Backbone interact. energy: 3.422 local terms energy: -117.934287 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 13.128 (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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -606.831664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.831664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109844 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.000 local terms energy: -165.736387 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.592740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.833736 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.002 local terms energy: -167.209629 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -603.053092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.228326 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.001 local terms energy: -167.016501 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -583.818110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944088 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.167 local terms energy: -162.886536 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.857 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -579.231743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763734 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.364 local terms energy: -164.783138 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -575.788578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.788578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.264893 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.001 local terms energy: -149.772923 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -524.103601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.852258 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -142.996 Base-Backbone interact. energy: 1.749 local terms energy: -140.907522 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -508.592756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.320824 (E_RNA) where: Base-Base interactions energy: -375.677 where: short stacking energy: -133.072 Base-Backbone interact. energy: 0.189 local terms energy: -133.832521 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -467.588125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.588125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498701 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -131.415 Base-Backbone interact. energy: 1.008 local terms energy: -123.262021 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -334.878106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.878106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.533479 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -89.890 Base-Backbone interact. energy: -1.146 local terms energy: -102.076295 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 12.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -606.385834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460141 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -174.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.556832 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.992 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -597.809763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965147 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.002 local terms energy: -156.558048 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.860 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: 187 Temperature: 1.000000 Total energy: -599.253736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.253736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530751 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.417832 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -583.004982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183934 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.000 local terms energy: -148.758596 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -571.731668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.731668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127806 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.012 local terms energy: -148.227540 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -48.549 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -575.926934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.926934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.152690 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.002 local terms energy: -162.459329 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -516.701259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.701259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.658692 (E_RNA) where: Base-Base interactions energy: -368.881 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.044 local terms energy: -148.734066 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -494.139865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.139865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.672473 (E_RNA) where: Base-Base interactions energy: -365.811 where: short stacking energy: -140.149 Base-Backbone interact. energy: -1.026 local terms energy: -133.835698 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 6.533 (S_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: 187 Temperature: 1.300000 Total energy: -459.004502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.004502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.277284 (E_RNA) where: Base-Base interactions energy: -339.848 where: short stacking energy: -125.851 Base-Backbone interact. energy: 1.017 local terms energy: -124.189686 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -317.686711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.686711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.764511 (E_RNA) where: Base-Base interactions energy: -237.692 where: short stacking energy: -81.945 Base-Backbone interact. energy: 0.315 local terms energy: -94.386866 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 14.078 (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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -606.310074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540954 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.242 local terms energy: -164.174907 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.966756 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.008 local terms energy: -163.486039 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -591.317973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449916 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.005 local terms energy: -165.566639 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.242 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -592.737246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343211 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.156 local terms energy: -152.776791 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -573.224818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644378 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.600 local terms energy: -155.188215 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -567.052051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776471 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.009 local terms energy: -153.780000 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -524.447372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.447372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.942899 (E_RNA) where: Base-Base interactions energy: -393.709 where: short stacking energy: -143.562 Base-Backbone interact. energy: 1.357 local terms energy: -132.591822 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -40.101 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -501.042660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.042660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.270262 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.020 local terms energy: -129.152438 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -483.547674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.547674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.427427 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.017 local terms energy: -125.739664 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -327.564000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.564000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.909794 (E_RNA) where: Base-Base interactions energy: -239.535 where: short stacking energy: -88.932 Base-Backbone interact. energy: -1.208 local terms energy: -105.167095 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 18.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -608.121750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330441 (E_RNA) where: Base-Base interactions energy: -447.885 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.000 local terms energy: -161.798333 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -604.306397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.364994 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.003 local terms energy: -167.849376 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -599.429286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590964 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.002 local terms energy: -162.467778 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -591.106168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259307 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.000 local terms energy: -158.000260 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -593.739901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.966489 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.001 local terms energy: -155.430949 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -567.796625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047140 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.001 local terms energy: -149.732718 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.425 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: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -532.692789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.692789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892120 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -154.971 Base-Backbone interact. energy: 0.146 local terms energy: -138.439999 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -40.473 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: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -494.440241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.440241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.418216 (E_RNA) where: Base-Base interactions energy: -366.735 where: short stacking energy: -137.210 Base-Backbone interact. energy: 4.758 local terms energy: -136.441334 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.972 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -504.931265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.472242 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -143.942 Base-Backbone interact. energy: 3.765 local terms energy: -132.969428 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -378.820761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.820761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369632 (E_RNA) where: Base-Base interactions energy: -274.635 where: short stacking energy: -108.047 Base-Backbone interact. energy: 0.638 local terms energy: -110.372179 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -608.440133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.440133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.676652 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.005 local terms energy: -165.626265 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.614 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -605.010201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.010201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260616 (E_RNA) where: Base-Base interactions energy: -448.294 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.042 local terms energy: -157.247455 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -604.872435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.083126 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.041 local terms energy: -162.858976 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -51.854 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: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -581.737807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012177 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -149.253000 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -583.659794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049072 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.003 local terms energy: -152.578053 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -582.995804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254670 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.002 local terms energy: -158.589727 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -488.244089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.829700 (E_RNA) where: Base-Base interactions energy: -352.091 where: short stacking energy: -139.806 Base-Backbone interact. energy: -0.360 local terms energy: -142.752546 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -509.857723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.857723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.146423 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -146.001 Base-Backbone interact. energy: 0.532 local terms energy: -127.973586 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -503.455819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.455819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.578073 (E_RNA) where: Base-Base interactions energy: -377.974 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.628 local terms energy: -125.975503 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -39.953 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -386.076767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.076767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.404490 (E_RNA) where: Base-Base interactions energy: -276.828 where: short stacking energy: -105.249 Base-Backbone interact. energy: -0.671 local terms energy: -117.905517 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -612.684159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.684159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879979 (E_RNA) where: Base-Base interactions energy: -447.488 where: short stacking energy: -172.800 Base-Backbone interact. energy: -0.005 local terms energy: -165.386834 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.979 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -602.617756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.864643 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.002 local terms energy: -163.440053 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -52.110 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -598.016520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.016520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.385137 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.123 local terms energy: -160.046651 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.608 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -594.460348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625642 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -166.559 Base-Backbone interact. energy: 0.212 local terms energy: -163.431912 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.978528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.404128 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.004 local terms energy: -155.631951 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -577.110785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.533783 (E_RNA) where: Base-Base interactions energy: -417.865 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.001 local terms energy: -159.667786 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -501.349506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837870 (E_RNA) where: Base-Base interactions energy: -373.573 where: short stacking energy: -139.024 Base-Backbone interact. energy: 0.867 local terms energy: -131.131940 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -511.984772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.984772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.373878 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.118 local terms energy: -137.179666 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -520.516899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.458733 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -146.061 Base-Backbone interact. energy: 1.323 local terms energy: -129.401282 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -41.273 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: 191 Temperature: 1.350000 Total energy: -392.840477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.840477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.330838 (E_RNA) where: Base-Base interactions energy: -291.564 where: short stacking energy: -106.802 Base-Backbone interact. energy: 1.081 local terms energy: -107.847372 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.211691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.367187 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -176.885 Base-Backbone interact. energy: -0.002 local terms energy: -163.431837 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -602.577271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703746 (E_RNA) where: Base-Base interactions energy: -444.412 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.001 local terms energy: -158.290881 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -598.320058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639663 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.005 local terms energy: -157.600505 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -589.999586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156004 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -154.492261 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.729 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -586.170287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835031 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.042 local terms energy: -159.077029 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -572.049285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.721147 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.165 local terms energy: -150.712299 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.575 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -503.910884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.910884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.258810 (E_RNA) where: Base-Base interactions energy: -366.581 where: short stacking energy: -147.136 Base-Backbone interact. energy: 2.727 local terms energy: -143.498170 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -483.971960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.971960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.304577 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -126.512 Base-Backbone interact. energy: 2.437 local terms energy: -131.204094 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 2.333 (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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -502.893992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.893992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.743894 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -136.152 Base-Backbone interact. energy: 1.023 local terms energy: -123.414749 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -387.059982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.059982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.594291 (E_RNA) where: Base-Base interactions energy: -286.805 where: short stacking energy: -101.750 Base-Backbone interact. energy: 2.923 local terms energy: -109.712448 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 6.534 (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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -613.751943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.751943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.966511 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.001 local terms energy: -164.217540 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -51.579 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: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.819246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.012187 (E_RNA) where: Base-Base interactions energy: -443.251 where: short stacking energy: -176.432 Base-Backbone interact. energy: -0.239 local terms energy: -156.522351 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -605.560501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.713032 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.043 local terms energy: -168.538137 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -591.701270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.701270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884846 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.001 local terms energy: -158.405908 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.213 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.086090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.086090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373740 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.000 local terms energy: -154.430302 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -566.490330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.490330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685177 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.125 local terms energy: -143.051297 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -510.642755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.642755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.374268 (E_RNA) where: Base-Base interactions energy: -377.423 where: short stacking energy: -142.779 Base-Backbone interact. energy: 0.008 local terms energy: -134.958571 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -512.234048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.234048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.814901 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -140.226 Base-Backbone interact. energy: 2.373 local terms energy: -141.359429 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -470.280014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.280014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.797776 (E_RNA) where: Base-Base interactions energy: -339.321 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.038 local terms energy: -136.438484 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -385.615024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.615024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.518396 (E_RNA) where: Base-Base interactions energy: -293.601 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.825 local terms energy: -97.092355 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -609.727474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.727474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.885597 (E_RNA) where: Base-Base interactions energy: -446.735 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.003 local terms energy: -163.147351 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -47.899 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -609.404700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678860 (E_RNA) where: Base-Base interactions energy: -445.582 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.002 local terms energy: -164.094657 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.885375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082240 (E_RNA) where: Base-Base interactions energy: -439.373 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.002 local terms energy: -160.707699 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -587.143442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257516 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.001 local terms energy: -155.771640 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.114 (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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -572.231139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443187 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.608 local terms energy: -139.310058 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -580.349002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492664 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.041 local terms energy: -146.317872 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -505.670139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.670139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.820456 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.082 local terms energy: -130.464855 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -35.503 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -510.306433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.306433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.926924 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -139.774 Base-Backbone interact. energy: 1.385 local terms energy: -129.704587 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -401.822729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.822729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.253967 (E_RNA) where: Base-Base interactions energy: -303.341 where: short stacking energy: -108.230 Base-Backbone interact. energy: 7.932 local terms energy: -110.845605 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 4.431 (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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -472.202239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.202239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840111 (E_RNA) where: Base-Base interactions energy: -348.257 where: short stacking energy: -123.461 Base-Backbone interact. energy: 0.211 local terms energy: -124.794161 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -610.232761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.232761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.465257 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.002 local terms energy: -168.515884 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -603.632758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.632758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161160 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -172.898 Base-Backbone interact. energy: -1.105 local terms energy: -166.175569 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.279570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.279570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623190 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.041 local terms energy: -159.953910 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -580.505039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.731437 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -168.441 Base-Backbone interact. energy: 0.818 local terms energy: -147.561371 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -577.398161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451747 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.003 local terms energy: -154.868555 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -505.785452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.785452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569586 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -134.755 Base-Backbone interact. energy: 0.621 local terms energy: -129.993481 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.313740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.313740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668065 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.003 local terms energy: -143.573929 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -504.126895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.126895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333867 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -138.184 Base-Backbone interact. energy: 3.421 local terms energy: -141.332379 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -421.185235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.185235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.514622 (E_RNA) where: Base-Base interactions energy: -317.872 where: short stacking energy: -117.132 Base-Backbone interact. energy: 2.912 local terms energy: -112.554226 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -467.604810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.604810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527256 (E_RNA) where: Base-Base interactions energy: -350.000 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.463 local terms energy: -119.063932 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -608.523424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702761 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.006 local terms energy: -165.201669 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -600.540120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.540120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880580 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.002 local terms energy: -157.929250 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.083 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -585.034211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.158200 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.182 local terms energy: -150.623041 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -48.269 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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -585.423555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539319 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.008 local terms energy: -152.760935 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -585.340257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661056 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.002 local terms energy: -156.863202 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -508.553452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.553452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.782495 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.044 local terms energy: -128.763099 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -575.529669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.529669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879424 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.020 local terms energy: -144.883730 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -47.781 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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -495.914901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.914901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.940628 (E_RNA) where: Base-Base interactions energy: -372.533 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.997 local terms energy: -127.829349 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -467.824435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.824435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579694 (E_RNA) where: Base-Base interactions energy: -346.906 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.785 local terms energy: -123.889249 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -404.042481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.042481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.343603 (E_RNA) where: Base-Base interactions energy: -304.258 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.504 local terms energy: -106.581683 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -613.694345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.694345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.863303 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.041 local terms energy: -173.018115 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -605.071052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.164659 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.002 local terms energy: -163.783477 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -596.238515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509400 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.125 local terms energy: -162.554733 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -589.896500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945754 (E_RNA) where: Base-Base interactions energy: -435.045 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.002 local terms energy: -154.898910 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -580.863410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.863410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.041315 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.003 local terms energy: -146.930848 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -567.642306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861729 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.001 local terms energy: -143.002838 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -506.109272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.109272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854408 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.073 local terms energy: -139.917230 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 4.745 (S_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: 197 Temperature: 1.250000 Total energy: -487.061990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.061990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.914618 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -134.736 Base-Backbone interact. energy: 1.159 local terms energy: -127.906389 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -491.358067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.358067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.002897 (E_RNA) where: Base-Base interactions energy: -352.412 where: short stacking energy: -132.038 Base-Backbone interact. energy: 1.889 local terms energy: -143.429047 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -416.740568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.740568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.023387 (E_RNA) where: Base-Base interactions energy: -314.095 where: short stacking energy: -115.292 Base-Backbone interact. energy: 0.441 local terms energy: -107.370007 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -25.714 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: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -601.168749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330596 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.003 local terms energy: -166.963388 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -605.078009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195388 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.001 local terms energy: -161.731352 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.455872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.455872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791096 (E_RNA) where: Base-Base interactions energy: -443.594 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.002 local terms energy: -154.195431 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.599 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: 198 Temperature: 1.050000 Total energy: -597.915431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036709 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.029 local terms energy: -159.384388 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -49.956 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: 198 Temperature: 1.100000 Total energy: -580.933797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.933797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410508 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.003 local terms energy: -145.632812 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.639 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -575.676829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248901 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.001 local terms energy: -158.137363 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -514.437755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.437755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.903198 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -136.575 Base-Backbone interact. energy: 1.542 local terms energy: -144.685565 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -508.640355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.640355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.277063 (E_RNA) where: Base-Base interactions energy: -381.549 where: short stacking energy: -147.563 Base-Backbone interact. energy: 1.514 local terms energy: -131.769376 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -423.340385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.340385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.355187 (E_RNA) where: Base-Base interactions energy: -313.608 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.171 local terms energy: -115.576323 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -484.115246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.115246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.476485 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.693 local terms energy: -129.648757 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -594.777235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.067693 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.086 local terms energy: -158.646914 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -603.022182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.022182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.196080 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.002 local terms energy: -165.779282 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -600.161345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194413 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.013 local terms energy: -166.998462 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.209 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -592.110936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827623 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.083 local terms energy: -165.254907 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -587.240329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.240329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381281 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.001 local terms energy: -153.603051 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.916 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -574.955441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410471 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.253 local terms energy: -154.120616 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -47.208 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -523.566294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.789144 (E_RNA) where: Base-Base interactions energy: -392.122 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.031 local terms energy: -132.636548 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -503.558966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.558966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.347980 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -138.779 Base-Backbone interact. energy: -0.350 local terms energy: -133.238908 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -412.138606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.138606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.655974 (E_RNA) where: Base-Base interactions energy: -304.618 where: short stacking energy: -112.622 Base-Backbone interact. energy: 2.306 local terms energy: -114.343477 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -514.328317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.328317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.833055 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.443 local terms energy: -131.195191 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -606.791372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.853785 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -168.463 Base-Backbone interact. energy: 0.466 local terms energy: -168.591438 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -51.412 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -605.932055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.097064 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.002 local terms energy: -165.253786 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -602.869761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971250 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.002 local terms energy: -159.752341 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -587.439894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714523 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.002 local terms energy: -148.114496 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -573.237001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371702 (E_RNA) where: Base-Base interactions energy: -417.719 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.004 local terms energy: -155.648813 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -47.313 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -574.822850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927268 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.000 local terms energy: -148.075454 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -495.649172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.649172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.076186 (E_RNA) where: Base-Base interactions energy: -359.102 where: short stacking energy: -136.459 Base-Backbone interact. energy: -0.654 local terms energy: -138.320339 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -506.536402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.536402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113359 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -130.614 Base-Backbone interact. energy: -0.343 local terms energy: -139.864385 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -524.186806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845641 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -151.082 Base-Backbone interact. energy: 0.758 local terms energy: -127.352820 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -433.625022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.625022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.066390 (E_RNA) where: Base-Base interactions energy: -326.177 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.455 local terms energy: -110.433965 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -604.561117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.561117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710318 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.048 local terms energy: -166.568426 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -608.768124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.768124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.949243 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.001 local terms energy: -171.387114 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -597.978062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301927 (E_RNA) where: Base-Base interactions energy: -448.324 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.001 local terms energy: -149.976602 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -587.114678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325559 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.042 local terms energy: -151.656169 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -581.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434747 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.169 local terms energy: -160.517794 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -586.280156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752949 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.004 local terms energy: -163.439343 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -500.180760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.180760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.442269 (E_RNA) where: Base-Base interactions energy: -371.082 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.263 local terms energy: -132.096864 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -529.158711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.158711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.464278 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -150.267 Base-Backbone interact. energy: 4.754 local terms energy: -131.838184 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -38.489 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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -502.949914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.949914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.523418 (E_RNA) where: Base-Base interactions energy: -382.537 where: short stacking energy: -140.575 Base-Backbone interact. energy: 0.298 local terms energy: -123.283868 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -387.206339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.206339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.389555 (E_RNA) where: Base-Base interactions energy: -281.644 where: short stacking energy: -104.718 Base-Backbone interact. energy: -0.251 local terms energy: -113.494135 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.352318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675121 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.009 local terms energy: -172.456688 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -599.429340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.489072 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.002 local terms energy: -161.673721 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -51.988 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -604.395819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.395819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.886175 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.000 local terms energy: -163.485290 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.698 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -592.655924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877096 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.122 local terms energy: -161.894323 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.834 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: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -584.939698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408007 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.001 local terms energy: -156.326116 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -575.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997602 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.249 local terms energy: -151.738090 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -546.189527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709300 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -153.439 Base-Backbone interact. energy: 0.442 local terms energy: -144.699506 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -501.341265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.907299 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -134.163 Base-Backbone interact. energy: -0.082 local terms energy: -137.691684 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -497.364462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.364462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875022 (E_RNA) where: Base-Base interactions energy: -369.034 where: short stacking energy: -135.878 Base-Backbone interact. energy: 0.454 local terms energy: -129.294277 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -36.050 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -389.956205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.956205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753802 (E_RNA) where: Base-Base interactions energy: -287.519 where: short stacking energy: -103.209 Base-Backbone interact. energy: 3.705 local terms energy: -112.939879 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -613.211020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.211020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.405546 (E_RNA) where: Base-Base interactions energy: -448.312 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.575 local terms energy: -164.517665 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.692 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: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.685675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802854 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.020 local terms energy: -162.099548 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -598.228050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611013 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -173.384 Base-Backbone interact. energy: -0.001 local terms energy: -151.919415 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -595.564012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906623 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.021 local terms energy: -162.026678 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -582.822133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.024219 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.006 local terms energy: -155.833005 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -573.463625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106593 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.001 local terms energy: -157.750491 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -52.469 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -557.942700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356100 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -156.471 Base-Backbone interact. energy: 0.543 local terms energy: -141.680268 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -501.048265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.048265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318563 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -136.666 Base-Backbone interact. energy: 1.259 local terms energy: -129.486150 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -504.886588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.420197 (E_RNA) where: Base-Base interactions energy: -375.604 where: short stacking energy: -142.799 Base-Backbone interact. energy: 0.422 local terms energy: -133.281998 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -389.655526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.154781 (E_RNA) where: Base-Base interactions energy: -290.358 where: short stacking energy: -98.951 Base-Backbone interact. energy: 1.418 local terms energy: -112.215371 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 11.499 (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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -611.016817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.016817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148474 (E_RNA) where: Base-Base interactions energy: -445.643 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.001 local terms energy: -165.504472 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -600.149995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576085 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.001 local terms energy: -162.441134 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -597.701090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807154 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.002 local terms energy: -157.344829 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -598.658273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.658273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.880562 (E_RNA) where: Base-Base interactions energy: -441.278 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.000 local terms energy: -157.601900 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -586.363423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766612 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -173.452 Base-Backbone interact. energy: -0.001 local terms energy: -149.865014 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -46.496 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -577.402252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772046 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.280 local terms energy: -146.759350 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -548.637732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.637732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.246560 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.223 local terms energy: -142.059992 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -501.067090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.067090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.596171 (E_RNA) where: Base-Base interactions energy: -371.516 where: short stacking energy: -141.417 Base-Backbone interact. energy: 5.229 local terms energy: -138.308575 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -497.261378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.261378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759633 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.021 local terms energy: -131.435680 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -389.032145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.841801 (E_RNA) where: Base-Base interactions energy: -303.377 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.133 local terms energy: -88.331142 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -607.073268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225340 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.001 local terms energy: -166.816487 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -599.335570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.335570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444183 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.002 local terms energy: -156.410197 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -599.514812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.011655 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.001 local terms energy: -160.884226 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -593.454542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.454542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833766 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.001 local terms energy: -159.705574 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -53.702 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -594.423879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565641 (E_RNA) where: Base-Base interactions energy: -436.156 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.000 local terms energy: -158.409057 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -565.315296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.315296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.870276 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.352 local terms energy: -147.357709 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -579.186353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.464639 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.000 local terms energy: -153.508060 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -505.925095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.461435 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -143.326 Base-Backbone interact. energy: 1.371 local terms energy: -111.042800 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -38.075 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -485.113527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.113527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.056384 (E_RNA) where: Base-Base interactions energy: -361.273 where: short stacking energy: -137.531 Base-Backbone interact. energy: 0.736 local terms energy: -127.519700 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -421.109899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.109899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.118636 (E_RNA) where: Base-Base interactions energy: -311.528 where: short stacking energy: -110.663 Base-Backbone interact. energy: 2.621 local terms energy: -116.211277 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.888758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.888758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.046564 (E_RNA) where: Base-Base interactions energy: -442.681 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.001 local terms energy: -166.364580 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.713 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.887527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.897607 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.251 local terms energy: -161.581802 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -595.831795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.831795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.169086 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.629 local terms energy: -158.608391 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -589.869608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143764 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.924343 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -574.854769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046077 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.288 local terms energy: -153.052163 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -578.945131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355112 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.293 local terms energy: -150.507433 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -575.028006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167182 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.047 local terms energy: -158.365934 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -494.660646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.660646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.028674 (E_RNA) where: Base-Base interactions energy: -366.238 where: short stacking energy: -135.242 Base-Backbone interact. energy: -1.207 local terms energy: -128.693912 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 1.368 (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: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -493.190690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.190690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.553966 (E_RNA) where: Base-Base interactions energy: -354.120 where: short stacking energy: -136.344 Base-Backbone interact. energy: 0.955 local terms energy: -142.388563 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 2.363 (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: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -401.645642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.645642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.010257 (E_RNA) where: Base-Base interactions energy: -305.233 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.276 local terms energy: -100.501395 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 4.365 (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: 207 Temperature: 0.900000 Total energy: -607.006498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.006498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.205099 (E_RNA) where: Base-Base interactions energy: -451.751 where: short stacking energy: -174.304 Base-Backbone interact. energy: -0.002 local terms energy: -155.451958 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.169 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: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -594.991672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129392 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.632 local terms energy: -159.429745 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -48.079 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -585.817280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163820 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.042 local terms energy: -154.650401 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -588.090914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374071 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.240 local terms energy: -155.155916 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -592.747318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.747318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287970 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.003 local terms energy: -158.651259 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -577.303422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470716 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.001 local terms energy: -151.822275 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.732 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -578.020388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.020388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167768 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.007 local terms energy: -152.911261 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -478.683655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.683655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.571211 (E_RNA) where: Base-Base interactions energy: -349.037 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.411 local terms energy: -131.122932 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 1.888 (S_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: 207 Temperature: 1.300000 Total energy: -490.242174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.242174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611408 (E_RNA) where: Base-Base interactions energy: -364.585 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.236 local terms energy: -128.790571 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -414.154884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.346120 (E_RNA) where: Base-Base interactions energy: -311.354 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.440 local terms energy: -106.552260 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 4.191 (S_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: 208 Temperature: 0.900000 Total energy: -603.115328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292642 (E_RNA) where: Base-Base interactions energy: -442.746 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.001 local terms energy: -160.545863 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -600.945588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149683 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.000 local terms energy: -168.152383 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.896 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -592.281841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.281841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809649 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.217 local terms energy: -166.747863 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -584.356222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356222 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.002 local terms energy: -150.379068 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -578.746716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227978 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.002 local terms energy: -154.440117 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -585.913330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094261 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.001 local terms energy: -148.924971 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.271 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -571.169547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.508299 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.082 local terms energy: -145.521491 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -494.203072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.355853 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -135.557 Base-Backbone interact. energy: -0.652 local terms energy: -128.794057 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -419.457141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.457141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.551801 (E_RNA) where: Base-Base interactions energy: -307.491 where: short stacking energy: -109.977 Base-Backbone interact. energy: 0.131 local terms energy: -119.422002 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -489.323001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.323001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973865 (E_RNA) where: Base-Base interactions energy: -361.393 where: short stacking energy: -131.835 Base-Backbone interact. energy: 0.342 local terms energy: -129.975468 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.087228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.087228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.238707 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -175.380 Base-Backbone interact. energy: -0.279 local terms energy: -163.669162 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.854 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -605.151657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304515 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.001 local terms energy: -162.595160 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.125 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: 209 Temperature: 1.000000 Total energy: -598.113649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648278 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.004 local terms energy: -160.024648 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -581.044682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.044682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239242 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.003 local terms energy: -153.631784 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -585.350825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656508 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.001 local terms energy: -155.357820 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -576.879405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118501 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.006 local terms energy: -155.774462 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -570.692087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926977 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.003 local terms energy: -146.392429 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.590 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -508.465075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.465075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.414501 (E_RNA) where: Base-Base interactions energy: -390.411 where: short stacking energy: -145.070 Base-Backbone interact. energy: 0.509 local terms energy: -119.512663 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -405.419270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.419270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.207274 (E_RNA) where: Base-Base interactions energy: -302.486 where: short stacking energy: -110.387 Base-Backbone interact. energy: 1.428 local terms energy: -112.149153 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -497.112140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.112140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.893382 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -145.746 Base-Backbone interact. energy: 2.811 local terms energy: -119.871820 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -614.989961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.989961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.217940 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.122 local terms energy: -168.629722 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -596.014980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219765 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.123 local terms energy: -160.612375 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -595.713844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.713844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.893430 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.579 local terms energy: -159.243360 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -596.376353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.376353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.684622 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.002 local terms energy: -165.965847 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -577.856389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358627 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.003 local terms energy: -142.870836 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -575.997015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193480 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.001 local terms energy: -151.330789 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -48.927 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -561.505013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.505013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852367 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.001 local terms energy: -140.365228 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.766 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -505.835754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.835754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.396912 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -139.069 Base-Backbone interact. energy: 0.696 local terms energy: -125.244614 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -510.220796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.756817 (E_RNA) where: Base-Base interactions energy: -375.586 where: short stacking energy: -141.056 Base-Backbone interact. energy: 4.282 local terms energy: -141.084972 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -384.599687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.599687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.600413 (E_RNA) where: Base-Base interactions energy: -294.368 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.042 local terms energy: -98.547552 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.242703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.544786 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.002 local terms energy: -163.742659 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -52.231 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -605.897501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969456 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.001 local terms energy: -164.132059 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -593.635447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676234 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.003 local terms energy: -168.347974 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.041 (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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -588.083507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302001 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.000 local terms energy: -158.556931 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -580.299792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773915 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.005 local terms energy: -155.807049 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.898 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -578.297749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.585080 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.007 local terms energy: -151.262238 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.031 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -570.634782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.634782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.130011 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.001 local terms energy: -142.973580 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -50.550 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -491.168202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.168202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509202 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.014 local terms energy: -118.084637 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -515.177926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.177926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.908782 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.056 local terms energy: -136.622390 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -371.276750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.276750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.154095 (E_RNA) where: Base-Base interactions energy: -286.601 where: short stacking energy: -107.383 Base-Backbone interact. energy: -0.682 local terms energy: -100.174098 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -602.752451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907160 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.003 local terms energy: -166.523785 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -606.380926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475269 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.001 local terms energy: -162.582124 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -593.377064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489295 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.173 local terms energy: -150.268746 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -583.919992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628007 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.240 local terms energy: -154.029330 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -592.591822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.591822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691039 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -167.025 Base-Backbone interact. energy: 0.406 local terms energy: -163.319508 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -578.578984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.927569 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.011 local terms energy: -148.378027 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -569.863535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.863535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301870 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.007 local terms energy: -141.539648 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -515.661090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.661090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.940302 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -151.499 Base-Backbone interact. energy: 0.104 local terms energy: -125.816803 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -504.778358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.830060 (E_RNA) where: Base-Base interactions energy: -372.284 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.007 local terms energy: -134.538596 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -410.818537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.818537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.928042 (E_RNA) where: Base-Base interactions energy: -308.816 where: short stacking energy: -110.850 Base-Backbone interact. energy: -0.736 local terms energy: -106.375714 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -596.450537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.538760 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.308788 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -50.427 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -596.881268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.004885 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.005 local terms energy: -159.817151 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -606.589630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.589630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.714892 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.000 local terms energy: -163.233203 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -587.355975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.355975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646123 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.001 local terms energy: -154.374531 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.207 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -585.131276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192623 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.044 local terms energy: -155.629897 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -568.726889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.726889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.214247 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.012 local terms energy: -146.426759 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -570.290051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226519 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.065 local terms energy: -159.536110 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -521.253709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896473 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -143.346 Base-Backbone interact. energy: 0.567 local terms energy: -138.306031 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -507.209891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682016 (E_RNA) where: Base-Base interactions energy: -386.053 where: short stacking energy: -142.044 Base-Backbone interact. energy: 0.090 local terms energy: -122.724093 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -403.841508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.841508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.301069 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -106.976 Base-Backbone interact. energy: -0.480 local terms energy: -116.275638 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 5.460 (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: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -611.672254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.672254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122023 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.239 local terms energy: -171.898155 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -582.798717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.041470 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.001 local terms energy: -152.040280 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -606.184197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539439 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.001 local terms energy: -170.770344 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -586.905403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025047 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -168.447 Base-Backbone interact. energy: 3.172 local terms energy: -155.874402 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -576.808160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.808160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098205 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.002 local terms energy: -144.693519 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.873 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -573.599330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843659 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.004 local terms energy: -144.919939 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.692 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: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -567.602536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.602536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375698 (E_RNA) where: Base-Base interactions energy: -428.655 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.004 local terms energy: -140.751850 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -535.928457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.928457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.706817 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.873 local terms energy: -136.301722 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -492.081447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.081447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.523415 (E_RNA) where: Base-Base interactions energy: -359.355 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.207 local terms energy: -138.961625 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -409.933459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.933459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.293283 (E_RNA) where: Base-Base interactions energy: -312.589 where: short stacking energy: -112.045 Base-Backbone interact. energy: 4.038 local terms energy: -108.742177 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.871463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.871463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124417 (E_RNA) where: Base-Base interactions energy: -445.337 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.196 local terms energy: -161.971078 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -603.339858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618163 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.001 local terms energy: -164.115369 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -588.273510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452169 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.001 local terms energy: -160.275829 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -591.961697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.071333 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.000 local terms energy: -160.650211 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.615859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.615859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.724458 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -166.093 Base-Backbone interact. energy: 0.102 local terms energy: -148.149945 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -50.363 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -575.606410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.155351 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.008 local terms energy: -154.649207 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -574.221167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.509781 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.003 local terms energy: -152.011516 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -50.144 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: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -554.693144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.693144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829831 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.003 local terms energy: -152.508232 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -498.661754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.661754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.775635 (E_RNA) where: Base-Base interactions energy: -376.912 where: short stacking energy: -143.099 Base-Backbone interact. energy: 0.151 local terms energy: -124.014164 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -375.211012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.211012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.199795 (E_RNA) where: Base-Base interactions energy: -268.752 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.777 local terms energy: -114.133254 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -610.715958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.313161 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.638 local terms energy: -170.686157 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.635 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -601.597923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739637 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.001 local terms energy: -167.816134 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -594.974548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090044 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.005 local terms energy: -148.505384 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -579.798154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955164 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.001 local terms energy: -152.969563 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.903 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -569.677044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.677044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133790 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.010 local terms energy: -148.043787 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.199 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -563.178518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556314 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.004 local terms energy: -149.776586 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.378 (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: 216 Temperature: 1.200000 Total energy: -565.014587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137017 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.013 local terms energy: -146.074768 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -561.288436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.382591 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.008 local terms energy: -151.334303 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -491.405963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.405963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560926 (E_RNA) where: Base-Base interactions energy: -366.856 where: short stacking energy: -141.206 Base-Backbone interact. energy: 1.888 local terms energy: -128.436186 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -378.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.046010 (E_RNA) where: Base-Base interactions energy: -280.991 where: short stacking energy: -91.697 Base-Backbone interact. energy: 0.513 local terms energy: -102.568546 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 4.768 (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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.442294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.442294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.555813 (E_RNA) where: Base-Base interactions energy: -448.553 where: short stacking energy: -175.423 Base-Backbone interact. energy: -0.003 local terms energy: -161.999881 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -600.552565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.552565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861654 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.222 local terms energy: -166.381831 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -593.960671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.314964 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.000 local terms energy: -156.801594 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -49.041 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -577.731823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.336749 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.002 local terms energy: -158.783143 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -589.951439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264599 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -157.990587 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -51.233 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: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -580.078567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226882 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.024 local terms energy: -152.234718 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -556.375490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.375490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.868965 (E_RNA) where: Base-Base interactions energy: -404.112 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.248 local terms energy: -152.714643 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -552.314682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.314682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719370 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.003 local terms energy: -147.417164 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -489.405162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.405162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.541753 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.125 local terms energy: -119.457235 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -356.413520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.413520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.300598 (E_RNA) where: Base-Base interactions energy: -250.343 where: short stacking energy: -96.909 Base-Backbone interact. energy: -1.713 local terms energy: -119.244335 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 14.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -598.802904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.802904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903301 (E_RNA) where: Base-Base interactions energy: -438.976 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.002 local terms energy: -159.925233 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.322493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.322493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502927 (E_RNA) where: Base-Base interactions energy: -444.487 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.002 local terms energy: -163.013646 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.248 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: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -599.119422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199842 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.001 local terms energy: -161.201093 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -588.027378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067677 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.002 local terms energy: -147.951267 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.324 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -591.967404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.967404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148465 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.001 local terms energy: -152.901035 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -585.089403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247230 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.001 local terms energy: -152.025539 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -48.734 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -563.825401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.093851 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.002 local terms energy: -145.688971 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -573.000962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163498 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.241 local terms energy: -142.003587 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -491.492593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.492593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.902651 (E_RNA) where: Base-Base interactions energy: -362.336 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.242 local terms energy: -132.324443 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -401.906884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.906884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.555301 (E_RNA) where: Base-Base interactions energy: -297.701 where: short stacking energy: -110.752 Base-Backbone interact. energy: 0.864 local terms energy: -112.718453 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -613.995620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.995620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.133494 (E_RNA) where: Base-Base interactions energy: -451.673 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.001 local terms energy: -162.459771 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.068 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -604.320417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.320417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508050 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.001 local terms energy: -168.827579 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -585.769620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308275 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.003 local terms energy: -158.148082 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -579.326457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.510523 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.068 local terms energy: -149.397260 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -574.654523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.079292 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.577 local terms energy: -160.611264 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -563.389487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.389487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594646 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.001 local terms energy: -146.390542 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -562.607769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.607769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936937 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.212 local terms energy: -150.193235 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -50.193 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -562.503967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458060 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -156.704 Base-Backbone interact. energy: 0.517 local terms energy: -146.445986 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.273 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -478.290541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.290541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.750788 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.150 local terms energy: -127.535411 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -429.121265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.121265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.483082 (E_RNA) where: Base-Base interactions energy: -324.847 where: short stacking energy: -118.502 Base-Backbone interact. energy: 2.249 local terms energy: -109.885123 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -605.239795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.239795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388071 (E_RNA) where: Base-Base interactions energy: -444.343 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.157 local terms energy: -160.888214 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -593.842093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336620 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.248 local terms energy: -164.422103 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -592.520872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805968 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.003 local terms energy: -160.212189 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -584.286070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618514 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.007 local terms energy: -152.965362 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -51.838 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: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -584.590103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754686 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.009 local terms energy: -152.390718 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.912 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -576.223621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619238 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.027 local terms energy: -142.818227 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -580.643928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047905 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -162.218 Base-Backbone interact. energy: 0.172 local terms energy: -162.424514 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -49.485 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -571.190921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483401 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.002 local terms energy: -150.796124 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.244 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -475.538067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.538067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.737609 (E_RNA) where: Base-Base interactions energy: -353.322 where: short stacking energy: -134.823 Base-Backbone interact. energy: 0.847 local terms energy: -124.262623 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -396.637379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.637379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.028309 (E_RNA) where: Base-Base interactions energy: -302.298 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.173 local terms energy: -101.557688 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -600.911524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.040458 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.240 local terms energy: -160.877438 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -597.071039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.071039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177696 (E_RNA) where: Base-Base interactions energy: -444.010 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.000 local terms energy: -153.167553 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.511 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -595.162288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.162288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.507466 (E_RNA) where: Base-Base interactions energy: -443.423 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.041 local terms energy: -153.760223 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -592.874390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095009 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.002 local terms energy: -158.360030 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -51.532 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -584.646808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810609 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.001 local terms energy: -161.914460 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.903 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -579.003484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232182 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.168 local terms energy: -155.458296 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.705 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -556.078317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.078317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562517 (E_RNA) where: Base-Base interactions energy: -417.995 where: short stacking energy: -160.164 Base-Backbone interact. energy: 1.124 local terms energy: -140.097324 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -578.148514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674185 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.000 local terms energy: -160.280137 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.565 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -484.027316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.027316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.650700 (E_RNA) where: Base-Base interactions energy: -352.652 where: short stacking energy: -130.000 Base-Backbone interact. energy: 0.271 local terms energy: -134.544780 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -396.839945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.839945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.754194 (E_RNA) where: Base-Base interactions energy: -306.928 where: short stacking energy: -113.416 Base-Backbone interact. energy: 2.472 local terms energy: -98.298006 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -609.183103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.364478 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.000 local terms energy: -167.447946 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -602.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511577 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -163.033915 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -593.679414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038078 (E_RNA) where: Base-Base interactions energy: -436.892 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.332 local terms energy: -156.814399 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -587.163246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205363 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.173 local terms energy: -147.769122 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -586.975804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584824 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.007 local terms energy: -149.305627 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.526 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: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -579.979571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.126316 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.002 local terms energy: -140.697457 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.755 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -571.344362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618824 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.002 local terms energy: -152.135553 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -548.991532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.991532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250202 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.002 local terms energy: -147.472235 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -491.151227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.151227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.916077 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -137.812 Base-Backbone interact. energy: 0.768 local terms energy: -122.158903 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -355.400470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.400470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.853313 (E_RNA) where: Base-Base interactions energy: -255.439 where: short stacking energy: -79.930 Base-Backbone interact. energy: -1.067 local terms energy: -103.414732 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.802063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865521 (E_RNA) where: Base-Base interactions energy: -448.496 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.001 local terms energy: -158.369286 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.637 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.807136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879533 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.002 local terms energy: -159.476100 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -600.038342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082509 (E_RNA) where: Base-Base interactions energy: -445.284 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.001 local terms energy: -155.190868 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -589.063622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.063622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612617 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.003 local terms energy: -161.485434 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -578.029297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301215 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.209 local terms energy: -149.914067 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -47.259 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: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -573.444718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.444718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656206 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -142.623566 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -47.994 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -568.844709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207687 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.007 local terms energy: -158.392764 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -556.458124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629649 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -161.281 Base-Backbone interact. energy: 0.965 local terms energy: -142.439040 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -506.466745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.466745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.891172 (E_RNA) where: Base-Base interactions energy: -379.629 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.107 local terms energy: -128.456573 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -373.324181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.324181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.476886 (E_RNA) where: Base-Base interactions energy: -279.516 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.804 local terms energy: -102.156683 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -598.675637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158588 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.003 local terms energy: -164.203129 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.083 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -610.370068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.370068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.520862 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -172.553797 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -605.437001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.437001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.733876 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.000 local terms energy: -167.769694 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -579.901437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.006633 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.239 local terms energy: -147.853778 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -574.232957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.232957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601571 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.286 local terms energy: -144.722067 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -579.538874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033832 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.001 local terms energy: -149.390979 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -565.064343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.064343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392020 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.011 local terms energy: -149.594393 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -564.143718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544391 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.001 local terms energy: -144.540370 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -48.228 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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -494.573150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.573150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.782620 (E_RNA) where: Base-Base interactions energy: -366.803 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.189 local terms energy: -128.790469 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -388.894177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.894177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.777242 (E_RNA) where: Base-Base interactions energy: -289.529 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.019 local terms energy: -107.228889 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 7.883 (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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -601.144543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.144543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342107 (E_RNA) where: Base-Base interactions energy: -445.354 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.282 local terms energy: -155.705735 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -609.830628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.830628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.955958 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.000 local terms energy: -169.967825 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.606 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -601.591974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695603 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.003 local terms energy: -168.256883 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -595.918264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.255898 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.002 local terms energy: -158.502439 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -51.075 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -578.034538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.034538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265054 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.007 local terms energy: -151.642316 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -571.603712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.603712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771122 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.124 local terms energy: -147.771897 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -49.925 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: 225 Temperature: 1.200000 Total energy: -560.538587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.538587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.887331 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.000 local terms energy: -134.289310 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -559.591217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.270031 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.239 local terms energy: -155.336634 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -474.155581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.155581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.816611 (E_RNA) where: Base-Base interactions energy: -355.908 where: short stacking energy: -132.391 Base-Backbone interact. energy: -0.050 local terms energy: -120.858307 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -471.055834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.123211 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.618 local terms energy: -134.898223 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 9.067 (S_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: -616.115548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.115548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.382780 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.013 local terms energy: -171.769052 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.096 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -605.467773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.467773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.609431 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.001 local terms energy: -166.816973 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -602.956034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341058 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.001 local terms energy: -162.929157 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -588.486553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943572 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.135 local terms energy: -162.330478 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.358 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -577.988604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194741 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.321 local terms energy: -148.298922 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.998 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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -567.583692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.583692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842825 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.001 local terms energy: -150.127078 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -565.431032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575458 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.295 local terms energy: -139.504353 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -48.529 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -566.822264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117269 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.008 local terms energy: -151.782673 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.434 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -480.581349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.581349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.838411 (E_RNA) where: Base-Base interactions energy: -360.449 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.229 local terms energy: -127.160190 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 7.257 (S_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: 226 Temperature: 1.350000 Total energy: -445.458604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.458604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.003986 (E_RNA) where: Base-Base interactions energy: -342.533 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.355 local terms energy: -106.115823 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -35.356 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: 227 Temperature: 0.900000 Total energy: -611.647915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.647915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.883253 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.002 local terms energy: -166.964528 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.548 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: 227 Temperature: 0.950000 Total energy: -609.072670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.403543 (E_RNA) where: Base-Base interactions energy: -444.320 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.002 local terms energy: -165.081032 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -598.576527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776701 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.000 local terms energy: -167.769554 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.761 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: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -591.529490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587172 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.003 local terms energy: -161.704611 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -586.959122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.082750 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.000 local terms energy: -156.022105 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -51.184 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -577.165119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.165119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472512 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.144 local terms energy: -159.246601 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -565.784014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.983870 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.003 local terms energy: -138.698390 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -557.923618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.376863 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.312 local terms energy: -143.280660 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -503.366522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.366522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.958278 (E_RNA) where: Base-Base interactions energy: -373.989 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.539 local terms energy: -132.111205 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -449.419945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.419945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.045262 (E_RNA) where: Base-Base interactions energy: -333.623 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.135 local terms energy: -124.287405 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 8.625 (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: 228 Temperature: 0.900000 Total energy: -610.773742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902608 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -178.053 Base-Backbone interact. energy: -0.000 local terms energy: -164.132751 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -609.340810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440227 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.002 local terms energy: -164.726810 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -592.724415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.724415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938972 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.122 local terms energy: -161.843829 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.685 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -586.415204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.562374 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.042 local terms energy: -155.942475 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.175 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: 228 Temperature: 1.100000 Total energy: -587.186079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.186079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509123 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.577 local terms energy: -160.283417 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.401 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: 228 Temperature: 1.150000 Total energy: -575.217719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.948807 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.178 local terms energy: -144.052871 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -574.689260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070321 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.001 local terms energy: -150.668293 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -558.449576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.790347 (E_RNA) where: Base-Base interactions energy: -419.141 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.034 local terms energy: -139.615548 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -48.344 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: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -482.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.560695 (E_RNA) where: Base-Base interactions energy: -349.031 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.039 local terms energy: -138.490394 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 4.990 (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: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -496.218542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.218542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.326283 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -130.774 Base-Backbone interact. energy: -1.861 local terms energy: -140.010733 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.471708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.471708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.910174 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.001 local terms energy: -167.878748 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -597.544407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825102 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.239 local terms energy: -166.787875 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -598.684442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984568 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.005 local terms energy: -170.116141 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.342263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460049 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.001 local terms energy: -152.240979 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -51.106 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -588.903972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995768 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -168.926 Base-Backbone interact. energy: 1.094 local terms energy: -157.773147 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -565.230062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392582 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.003 local terms energy: -143.839569 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -46.390 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: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -578.655228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.655228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816285 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.051 local terms energy: -155.576664 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -50.328 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -556.069118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.489689 (E_RNA) where: Base-Base interactions energy: -411.662 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.455 local terms energy: -147.337235 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -484.292909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.292909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.730447 (E_RNA) where: Base-Base interactions energy: -354.036 where: short stacking energy: -128.488 Base-Backbone interact. energy: 1.075 local terms energy: -135.769292 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 4.438 (S_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: 229 Temperature: 1.350000 Total energy: -488.588596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.588596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.942803 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -136.457 Base-Backbone interact. energy: 1.696 local terms energy: -125.555133 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -611.548483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.548483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.659007 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.000 local terms energy: -163.935680 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -595.572803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825157 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.011 local terms energy: -155.750082 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -46.681 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: 230 Temperature: 1.000000 Total energy: -602.921113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003633 (E_RNA) where: Base-Base interactions energy: -440.029 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.001 local terms energy: -162.972821 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.680 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -588.485445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.485445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807338 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.291 local terms energy: -161.466910 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -588.307470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.307470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523750 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.006 local terms energy: -152.409462 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -573.785390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942166 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.003 local terms energy: -152.387818 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.259 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -557.719651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989877 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.001 local terms energy: -136.385188 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -558.916537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249353 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.090 local terms energy: -145.949847 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.392 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -491.698731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.775448 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -133.608 Base-Backbone interact. energy: 1.140 local terms energy: -124.464278 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -517.600272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.600272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.370863 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.601 local terms energy: -126.172149 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -622.768257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.768257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.927105 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.001 local terms energy: -178.377506 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -605.933500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.933500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285029 (E_RNA) where: Base-Base interactions energy: -441.099 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.003 local terms energy: -165.183343 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -597.507327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780116 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.002 local terms energy: -161.196841 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.965 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.429133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.588591 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.042 local terms energy: -162.137244 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -584.914985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.535964 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.300 local terms energy: -155.879174 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -587.280453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.280453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399601 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.280 local terms energy: -153.536760 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -47.237 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -567.432564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.683712 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.000 local terms energy: -157.737811 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -553.400132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645952 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.073 local terms energy: -139.517260 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -487.272487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.272487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.609847 (E_RNA) where: Base-Base interactions energy: -363.487 where: short stacking energy: -135.073 Base-Backbone interact. energy: -0.928 local terms energy: -124.194596 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -38.051 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -495.032445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.032445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.850282 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.378 local terms energy: -117.105987 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.759541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853019 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.280 local terms energy: -167.594331 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -598.871033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279755 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.000 local terms energy: -158.501616 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -591.721205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.721205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.847919 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.282 local terms energy: -161.034052 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -46.932 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -599.547284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.547284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.840211 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.158 local terms energy: -168.145043 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -589.000865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223174 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.034 local terms energy: -155.937459 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -580.363239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.363239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483847 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.001 local terms energy: -160.677714 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -576.126397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.126397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.202292 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.007 local terms energy: -147.184360 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -558.939500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199472 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.421 local terms energy: -146.624264 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -45.313 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -515.549673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.254854 (E_RNA) where: Base-Base interactions energy: -384.045 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.712 local terms energy: -131.955465 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -501.760746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.664691 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -131.083 Base-Backbone interact. energy: -0.491 local terms energy: -143.544548 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -612.095834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.095834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.110566 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.006 local terms energy: -168.519267 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -603.651141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.651141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852267 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -168.505225 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -594.090422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385473 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.001 local terms energy: -166.998600 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -49.679 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: 233 Temperature: 1.050000 Total energy: -591.754939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878882 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.241 local terms energy: -152.984727 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.319 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: 233 Temperature: 1.100000 Total energy: -580.329479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.691791 (E_RNA) where: Base-Base interactions energy: -429.412 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.125 local terms energy: -151.155476 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -582.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832746 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.002 local terms energy: -140.894849 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -48.246 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -570.010226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.010226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293122 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.242 local terms energy: -152.077889 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -553.519826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.519826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824137 (E_RNA) where: Base-Base interactions energy: -416.403 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.322 local terms energy: -137.099803 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -511.858442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.858442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.638530 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.274 local terms energy: -122.519375 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -486.437552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.437552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.245451 (E_RNA) where: Base-Base interactions energy: -363.921 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.557 local terms energy: -122.767604 where: bonds (distance) C4'-P energy: -7.902 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -610.979720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.979720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.186573 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.001 local terms energy: -169.218969 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -51.779 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -593.276412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406204 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.000 local terms energy: -164.892016 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -600.525584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.634300 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.001 local terms energy: -159.945480 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.622 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -583.077335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.077335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.532699 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -150.172629 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -590.022678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.022678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585441 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.001 local terms energy: -158.801139 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974694 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.289 local terms energy: -147.853072 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -570.817729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970096 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.006 local terms energy: -148.730968 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.061 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -559.693680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.693680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371173 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.006 local terms energy: -155.630578 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -499.129250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.129250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.331980 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.013 local terms energy: -133.452225 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -517.615233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.615233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.992172 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.035 local terms energy: -127.061307 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -44.388 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -606.853963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.853963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036674 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.000 local terms energy: -175.517239 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -605.005978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122519 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.042 local terms energy: -161.211374 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -50.910 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.976342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103459 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.050 local terms energy: -157.494711 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.303 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -585.341870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575912 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -168.860 Base-Backbone interact. energy: 0.951 local terms energy: -155.461050 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -579.929549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066134 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.000 local terms energy: -156.352219 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.044 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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -579.026708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.026708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.462953 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.028 local terms energy: -153.949258 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -562.624285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.624285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.045678 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.019 local terms energy: -145.018561 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -562.209713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.209713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549336 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.002 local terms energy: -151.442426 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -495.480821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745077 (E_RNA) where: Base-Base interactions energy: -361.949 where: short stacking energy: -138.043 Base-Backbone interact. energy: -0.124 local terms energy: -137.671809 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 4.264 (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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -520.746896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.746896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.888926 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.003 local terms energy: -128.353297 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -45.644 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -611.284919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.284919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.867098 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.006 local terms energy: -170.145536 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.471 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -599.881056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.881056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.152958 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.001 local terms energy: -160.848603 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.257 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -594.489800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684944 (E_RNA) where: Base-Base interactions energy: -432.383 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.041 local terms energy: -162.260799 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -596.319448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545906 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.163 local terms energy: -164.462196 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -575.753305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842500 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.003 local terms energy: -143.809931 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.590 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -579.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235229 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.002 local terms energy: -155.497289 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.074 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -572.747436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.747436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.986075 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.017 local terms energy: -153.038514 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -48.554 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -552.634530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.864191 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.005 local terms energy: -142.817672 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -516.605848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.605848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.130333 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.333 local terms energy: -127.818495 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -39.197 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -489.599145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.278352 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -143.610 Base-Backbone interact. energy: 0.607 local terms energy: -114.080314 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -40.499 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -603.900647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.900647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.340632 (E_RNA) where: Base-Base interactions energy: -442.559 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.009 local terms energy: -161.772594 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.119 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -601.913088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.913088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.197270 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.001 local terms energy: -162.117693 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -597.351045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.351045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875334 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -169.349266 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -52.688 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: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -586.890813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.055354 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.591 local terms energy: -146.407880 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -582.768148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203136 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -157.376646 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -581.190145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624406 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.042 local terms energy: -150.228046 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -568.381337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945350 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.001 local terms energy: -151.549590 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -555.903637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.974579 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.001 local terms energy: -145.960024 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -529.314422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.314422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836798 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.036 local terms energy: -138.508942 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -44.365 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -495.624462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.624462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.987812 (E_RNA) where: Base-Base interactions energy: -370.205 where: short stacking energy: -141.854 Base-Backbone interact. energy: 1.741 local terms energy: -127.523831 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -41.316 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: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -608.576040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.576040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.997910 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.001 local terms energy: -166.274700 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -52.197 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -618.672539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.672539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.856207 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.000 local terms energy: -173.169921 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -604.716114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.716114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836033 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.002 local terms energy: -157.486937 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.254 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -597.321774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.321774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.630743 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -160.044020 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -582.377499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493454 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.001 local terms energy: -151.905983 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -579.312731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.312731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877938 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.295 local terms energy: -155.917756 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -574.771920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018462 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.001 local terms energy: -148.647245 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -573.973245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.973245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.089900 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.012 local terms energy: -149.211074 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -51.405 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -537.210195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.210195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.410296 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -159.327 Base-Backbone interact. energy: 2.739 local terms energy: -134.801659 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -45.609 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: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -490.366640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.366640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.463049 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -141.295 Base-Backbone interact. energy: 1.788 local terms energy: -122.207608 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -603.004831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.214551 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.001 local terms energy: -158.508450 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.210 (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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.505575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.505575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.575874 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.001 local terms energy: -162.467949 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.918 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: 239 Temperature: 1.000000 Total energy: -595.914598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044856 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.012 local terms energy: -155.793160 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -586.638081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.638081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186823 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.240 local terms energy: -164.057498 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -588.793523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.793523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142728 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.006 local terms energy: -154.775981 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -576.333609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.333609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601567 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.160 local terms energy: -153.936272 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -559.135355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.135355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393414 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.001 local terms energy: -140.155076 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -558.279505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373067 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -163.100 Base-Backbone interact. energy: 0.550 local terms energy: -142.160612 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -558.314669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.314669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094409 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.023 local terms energy: -158.232075 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -502.789335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.789335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.112530 (E_RNA) where: Base-Base interactions energy: -358.370 where: short stacking energy: -134.363 Base-Backbone interact. energy: 1.683 local terms energy: -147.425885 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.888551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.888551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951959 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -169.295199 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -595.812861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139250 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.000 local terms energy: -153.044917 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -597.099941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.213980 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -164.037286 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.503 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -591.832608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341928 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.413 local terms energy: -156.865500 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -50.352 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -576.727167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762696 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.004 local terms energy: -148.735844 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -580.089436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.089436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168155 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -154.893484 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -567.031219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380401 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.008 local terms energy: -145.831216 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -559.791516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.791516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274448 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.009 local terms energy: -146.447153 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -556.684127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.110059 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.021 local terms energy: -146.411990 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.869 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: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -504.876184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.876184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.952899 (E_RNA) where: Base-Base interactions energy: -363.380 where: short stacking energy: -132.528 Base-Backbone interact. energy: -0.965 local terms energy: -142.608531 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -608.282716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633408 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.003 local terms energy: -168.146336 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -602.995577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.995577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.371097 (E_RNA) where: Base-Base interactions energy: -438.160 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.042 local terms energy: -165.169267 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -597.088335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360069 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.002 local terms energy: -160.963267 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -593.133052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.133052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198729 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.003 local terms energy: -159.596757 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -47.780 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.753459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.753459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121875 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.001 local terms energy: -163.208324 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -582.512968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.845635 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.006 local terms energy: -152.326240 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -582.833752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.062568 (E_RNA) where: Base-Base interactions energy: -433.310 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.001 local terms energy: -149.752039 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -570.759702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995331 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.004 local terms energy: -151.618661 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -555.994359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383651 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.238 local terms energy: -147.616781 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -47.998 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -469.496761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.496761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.491700 (E_RNA) where: Base-Base interactions energy: -345.107 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.623 local terms energy: -124.761914 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.262 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -607.036692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.279167 (E_RNA) where: Base-Base interactions energy: -443.584 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.003 local terms energy: -163.692331 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -608.720206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.199438 (E_RNA) where: Base-Base interactions energy: -448.683 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.003 local terms energy: -160.919485 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -594.013079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021379 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.001 local terms energy: -157.743745 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -587.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933531 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.001 local terms energy: -153.793081 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -590.026892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.026892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361211 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.007 local terms energy: -158.562251 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -566.679112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.679112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075266 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.261 local terms energy: -149.969873 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -564.602204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944692 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.048 local terms energy: -142.475709 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -46.472 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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -570.055967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227281 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.020 local terms energy: -148.846874 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -543.187930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837295 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.809 local terms energy: -143.010051 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -487.181047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.181047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.607934 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -134.234 Base-Backbone interact. energy: 0.227 local terms energy: -130.877170 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -610.384277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682737 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.001 local terms energy: -169.586648 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -600.963122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.963122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118072 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.006 local terms energy: -158.748883 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.170 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: 243 Temperature: 1.000000 Total energy: -590.841720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959760 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.004 local terms energy: -161.309692 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.230826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.776368 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.008 local terms energy: -157.958944 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -582.597836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748165 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.003 local terms energy: -154.943598 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -566.455523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.455523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.785066 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.166 local terms energy: -140.336835 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -570.050926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385298 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.575 local terms energy: -143.122974 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -561.072067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595700 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -157.971 Base-Backbone interact. energy: 0.247 local terms energy: -150.403690 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -545.214070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.214070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659668 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.009 local terms energy: -142.554199 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -486.787573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.787573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.172791 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.532 local terms energy: -125.108216 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 1.385 (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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.034469 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.001 local terms energy: -173.249465 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -51.563 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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -604.537231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.686702 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.005 local terms energy: -159.598442 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -595.234497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.537644 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -172.062 Base-Backbone interact. energy: 0.665 local terms energy: -155.922825 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -50.387 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -585.742345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.251339 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -165.153 Base-Backbone interact. energy: 0.057 local terms energy: -154.559178 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -576.595722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139619 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -163.013 Base-Backbone interact. energy: 0.316 local terms energy: -151.803481 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -581.737381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027378 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.289 local terms energy: -158.714718 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.150 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -571.365758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.365758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898659 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.160 local terms energy: -153.652402 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -569.032033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556284 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.424 local terms energy: -147.691784 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -548.874221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.874221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645252 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.002 local terms energy: -145.192312 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -496.044038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.044038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497072 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -132.106 Base-Backbone interact. energy: 2.153 local terms energy: -132.916839 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -39.944 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -605.596806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.851662 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -174.677 Base-Backbone interact. energy: -0.125 local terms energy: -161.641522 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -50.831 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -612.097539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.097539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.264129 (E_RNA) where: Base-Base interactions energy: -448.533 where: short stacking energy: -177.972 Base-Backbone interact. energy: -0.001 local terms energy: -163.730986 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -594.727170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882751 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.247 local terms energy: -161.830364 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.173 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -582.653309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.653309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782278 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.004 local terms energy: -153.948108 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -585.093236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256441 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -167.956 Base-Backbone interact. energy: 0.299 local terms energy: -158.123170 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -569.868199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.868199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148203 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.002 local terms energy: -145.369418 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -578.978079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.250426 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.001 local terms energy: -157.069872 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -564.835956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.288068 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.043 local terms energy: -147.563328 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -552.186863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.186863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534215 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.002 local terms energy: -141.335498 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -496.056136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.056136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.186964 (E_RNA) where: Base-Base interactions energy: -366.990 where: short stacking energy: -139.101 Base-Backbone interact. energy: 1.425 local terms energy: -131.622061 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.840222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.840222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.092469 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.575 local terms energy: -162.778776 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -607.217931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.217931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407172 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.006 local terms energy: -165.873893 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -586.510260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704959 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.010 local terms energy: -149.031096 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -585.756683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.756683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182018 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.001 local terms energy: -149.659383 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.651 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: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -582.112341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.112341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560038 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.001 local terms energy: -148.774830 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -48.946 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -578.127790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.127790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850266 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.005 local terms energy: -153.641800 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -572.351223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504412 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.126 local terms energy: -146.408278 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -573.207941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.207941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536650 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.014 local terms energy: -148.543687 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -547.743846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051707 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.044 local terms energy: -142.464760 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -48.793 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -486.594685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.594685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.395385 (E_RNA) where: Base-Base interactions energy: -372.908 where: short stacking energy: -144.649 Base-Backbone interact. energy: 0.255 local terms energy: -121.742247 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -615.833229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.833229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.201075 (E_RNA) where: Base-Base interactions energy: -448.480 where: short stacking energy: -178.520 Base-Backbone interact. energy: -0.156 local terms energy: -167.564838 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -604.831603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.969995 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.000 local terms energy: -167.998280 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.470 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -590.951405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.951405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092795 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.001 local terms energy: -165.943382 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.894 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -582.613824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.613824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870338 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.037 local terms energy: -143.219168 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.526 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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -587.924038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148274 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.042 local terms energy: -154.699712 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.024755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590349 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.001 local terms energy: -156.484530 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -566.911012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.148034 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.005 local terms energy: -144.824661 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -50.864 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -565.826928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.826928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426615 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.001 local terms energy: -150.147244 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.231 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: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -557.133845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529742 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.001 local terms energy: -138.070963 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -505.447264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.447264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690454 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.170 local terms energy: -129.950783 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -606.895600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.895600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.934351 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.001 local terms energy: -162.411636 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -48.393 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: 248 Temperature: 0.950000 Total energy: -601.106743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718511 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.010 local terms energy: -164.623726 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -592.139585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229921 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.015 local terms energy: -154.964598 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -587.560829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.560829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090237 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -173.223 Base-Backbone interact. energy: -0.176 local terms energy: -151.743322 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -579.733526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.733526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.016046 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.583 local terms energy: -152.463498 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -580.643445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.048470 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.005 local terms energy: -147.925634 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -562.936248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033440 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.004 local terms energy: -143.004885 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -563.154383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550528 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.000 local terms energy: -140.627151 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.342 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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -557.117133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569532 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.399 local terms energy: -147.837147 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -497.114666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.114666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.137037 (E_RNA) where: Base-Base interactions energy: -372.326 where: short stacking energy: -140.506 Base-Backbone interact. energy: 2.038 local terms energy: -127.848715 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -605.150450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257629 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.001 local terms energy: -157.337359 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.532 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: 249 Temperature: 0.950000 Total energy: -601.406638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.549342 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.002 local terms energy: -158.837661 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -51.901 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -601.361013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489443 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.239 local terms energy: -156.089966 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.498 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: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -598.510922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756857 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.003 local terms energy: -158.538701 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -583.999707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.111672 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.003 local terms energy: -152.308592 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -575.079462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.989583 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.004 local terms energy: -157.587055 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -568.357590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540783 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.002 local terms energy: -139.004101 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -46.180 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -561.780481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436322 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.003 local terms energy: -156.554105 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.656 (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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -564.645759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720420 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.000 local terms energy: -147.625869 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.185 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: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -501.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.458872 (E_RNA) where: Base-Base interactions energy: -369.727 where: short stacking energy: -143.285 Base-Backbone interact. energy: 0.470 local terms energy: -135.202388 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -606.725766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.168570 (E_RNA) where: Base-Base interactions energy: -445.124 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.004 local terms energy: -162.384821 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -593.654951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814965 (E_RNA) where: Base-Base interactions energy: -440.186 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.042 local terms energy: -153.586611 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -597.635506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.794551 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.030 local terms energy: -159.201232 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -588.264117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873774 (E_RNA) where: Base-Base interactions energy: -431.484 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.005 local terms energy: -157.384518 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.810402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109458 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.004 local terms energy: -156.837332 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.881 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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -569.991227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.991227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720767 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.006 local terms energy: -154.326798 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -570.418912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.362581 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.167 local terms energy: -149.022887 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -566.838471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237044 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.014 local terms energy: -146.448537 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -47.038 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -549.524940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.524940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237352 (E_RNA) where: Base-Base interactions energy: -404.120 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.002 local terms energy: -146.115586 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -49.326 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: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -489.549882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.772313 (E_RNA) where: Base-Base interactions energy: -362.811 where: short stacking energy: -140.874 Base-Backbone interact. energy: 1.188 local terms energy: -130.149209 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -603.930923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.930923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997729 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.001 local terms energy: -165.143854 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -600.133260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256143 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.001 local terms energy: -162.903725 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -590.867686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.867686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385835 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.001 local terms energy: -162.877357 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.442 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -593.707872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.707872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859746 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.000 local terms energy: -157.597645 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -51.736 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -589.964453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226249 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.173 local terms energy: -154.288621 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -571.060161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335171 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.000 local terms energy: -152.155649 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.240 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -551.174180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.745002 (E_RNA) where: Base-Base interactions energy: -412.107 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.178 local terms energy: -139.459703 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -47.142 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -568.744417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.050664 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.284 local terms energy: -154.472182 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.650 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -551.339582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.339582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.986716 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.317 local terms energy: -147.224857 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -511.700071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.700071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994837 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -145.291 Base-Backbone interact. energy: 1.629 local terms energy: -135.431090 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -10.627 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -604.287207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.287207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.395237 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.001 local terms energy: -158.679848 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.424715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918297 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.000 local terms energy: -167.903832 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -605.457502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.457502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.490757 (E_RNA) where: Base-Base interactions energy: -451.858 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.002 local terms energy: -153.630881 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.581 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -590.356945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667682 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.000 local terms energy: -153.046128 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.604 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: 252 Temperature: 1.100000 Total energy: -582.412422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774258 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.001 local terms energy: -148.796272 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -587.882152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291985 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.003 local terms energy: -160.157887 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.158352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597696 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -163.583 Base-Backbone interact. energy: 0.177 local terms energy: -143.063952 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -563.096499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404773 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.001 local terms energy: -147.515463 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -571.595545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768381 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.001 local terms energy: -142.176971 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.583 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -480.091569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.091569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.292281 (E_RNA) where: Base-Base interactions energy: -357.209 where: short stacking energy: -132.517 Base-Backbone interact. energy: 3.406 local terms energy: -128.488812 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 2.201 (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: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.758058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.835335 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.001 local terms energy: -161.979037 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.191 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -603.373387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555952 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.000 local terms energy: -160.069200 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.168 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -605.021032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.021032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.330673 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.043 local terms energy: -161.630308 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -588.400655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658413 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.075 local terms energy: -155.602711 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -578.909668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550230 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.001 local terms energy: -153.602169 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -579.326868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711789 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.021 local terms energy: -152.028911 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -563.087726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832211 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -158.120 Base-Backbone interact. energy: 0.111 local terms energy: -149.595538 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -573.588938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197415 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -149.365530 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -560.028118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.028118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465817 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.003 local terms energy: -148.512581 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.626 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -485.221670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.221670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.068283 (E_RNA) where: Base-Base interactions energy: -363.883 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.742 local terms energy: -121.443080 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -9.551 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -41.076 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -600.163460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318494 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.003 local terms energy: -165.740416 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -601.259336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.465948 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.001 local terms energy: -165.694549 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.440 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -594.930398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198131 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.000 local terms energy: -160.186199 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.375 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: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -594.696545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062164 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.010 local terms energy: -161.807134 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -577.313538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.394691 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.042 local terms energy: -151.668246 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -578.207389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403736 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.002 local terms energy: -161.036283 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.734 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: 254 Temperature: 1.200000 Total energy: -564.750589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664889 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.124 local terms energy: -151.105837 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -551.511333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.511333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.593865 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.002 local terms energy: -142.013110 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -561.833311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433332 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.002 local terms energy: -151.036009 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -485.079939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.079939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.213879 (E_RNA) where: Base-Base interactions energy: -356.845 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.701 local terms energy: -134.667793 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.828815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.053795 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.123 local terms energy: -164.307586 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -602.408060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.571934 (E_RNA) where: Base-Base interactions energy: -448.147 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.001 local terms energy: -154.424450 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -600.248085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.248085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386710 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.239 local terms energy: -162.867189 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.338 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -586.482567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427633 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.075 local terms energy: -165.023000 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -584.378988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479075 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.002 local terms energy: -157.402450 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -580.730710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.111202 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.001 local terms energy: -152.420301 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -570.624090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986060 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.043 local terms energy: -141.124540 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -554.088259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.110695 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.003 local terms energy: -131.107599 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -49.112 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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -551.460875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.460875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315042 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.043 local terms energy: -142.210307 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -495.150278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.150278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.105418 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -137.076 Base-Backbone interact. energy: 2.434 local terms energy: -125.294716 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.326082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710125 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.000 local terms energy: -168.842439 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -52.079 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -605.839193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.839193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079817 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.004 local terms energy: -165.886784 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -48.508 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -594.330714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.402725 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -154.632537 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.653 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.455012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.455012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835147 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.001 local terms energy: -153.323792 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.749 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: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -581.592834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797218 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.001 local terms energy: -147.616103 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -573.653121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893173 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.077 local terms energy: -148.781928 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -560.976913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317962 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.002 local terms energy: -147.988096 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -572.759985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.759985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.221543 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.289 local terms energy: -145.262383 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -557.074216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.074216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233908 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.011 local terms energy: -151.023168 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -492.689406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.689406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506774 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -137.650 Base-Backbone interact. energy: 1.159 local terms energy: -121.520208 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -38.616 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -618.509747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.509747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.965639 (E_RNA) where: Base-Base interactions energy: -451.162 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.001 local terms energy: -167.802218 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -49.658 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -596.915928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.915928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294644 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.043 local terms energy: -162.456406 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.158 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: 257 Temperature: 1.000000 Total energy: -597.193569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.268596 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.046 local terms energy: -166.471982 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -592.019159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.142222 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.002 local terms energy: -154.898085 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -589.383346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.383346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739975 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.003 local terms energy: -154.704546 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.203 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -574.036408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470594 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.501 local terms energy: -149.615043 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -561.892586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976387 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.005 local terms energy: -144.868368 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.584 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: 257 Temperature: 1.250000 Total energy: -577.114327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775465 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.001 local terms energy: -158.742191 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.185 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -562.216000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874837 (E_RNA) where: Base-Base interactions energy: -407.966 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.017 local terms energy: -154.891273 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -519.473486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.350916 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.673 local terms energy: -139.892031 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -606.606821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.606821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.754361 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.003 local terms energy: -161.453323 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -608.538147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658435 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -177.510 Base-Backbone interact. energy: -0.126 local terms energy: -169.452990 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -52.391 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -598.537679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734494 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.000 local terms energy: -155.931895 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -593.461679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621698 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.001 local terms energy: -160.730706 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -587.662621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781803 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.002 local terms energy: -151.535629 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -575.158387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406134 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.003 local terms energy: -149.509148 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -573.574511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.574511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594854 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.008 local terms energy: -145.967798 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -549.392951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.667926 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.008 local terms energy: -138.315642 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -46.019 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -552.289582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.987807 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.089 local terms energy: -138.765739 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -50.358 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: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -491.334938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.334938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834210 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -135.083 Base-Backbone interact. energy: -0.347 local terms energy: -122.498065 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -37.881 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -604.933904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.128310 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.006 local terms energy: -166.395698 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -609.366890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.721867 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.001 local terms energy: -164.898073 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -596.587173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658128 (E_RNA) where: Base-Base interactions energy: -441.683 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.002 local terms energy: -154.973232 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -579.768922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050219 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.001 local terms energy: -150.628235 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -46.718 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -585.569743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.569743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922513 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.003 local terms energy: -160.744346 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -577.485908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.755736 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.000 local terms energy: -155.257202 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.904 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -562.906326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.096457 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.125 local terms energy: -137.238194 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.467 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -554.038012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414412 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.003 local terms energy: -143.815738 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -52.493 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: 259 Temperature: 1.300000 Total energy: -547.164959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.164959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245344 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.001 local terms energy: -137.011722 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.961 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -499.014646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.014646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818692 (E_RNA) where: Base-Base interactions energy: -373.120 where: short stacking energy: -135.949 Base-Backbone interact. energy: 0.959 local terms energy: -127.657589 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.545745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.545745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713087 (E_RNA) where: Base-Base interactions energy: -448.519 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.013 local terms energy: -162.181090 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.690 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -602.764010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.764010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957658 (E_RNA) where: Base-Base interactions energy: -447.390 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.001 local terms energy: -155.566790 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.382 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -605.972945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.314040 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -167.069472 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -583.029152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458022 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.002 local terms energy: -151.488251 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.688 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -587.854438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.019988 (E_RNA) where: Base-Base interactions energy: -421.612 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.291 local terms energy: -166.116517 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -586.399215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.798859 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -164.237 Base-Backbone interact. energy: 0.661 local terms energy: -161.769186 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -47.616 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -578.288324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519752 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.032 local terms energy: -162.165494 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.049 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -557.929926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125897 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.002 local terms energy: -140.561503 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -47.640 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: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -492.392754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.991245 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -140.158 Base-Backbone interact. energy: 2.285 local terms energy: -128.693129 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -530.853301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.853301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.527541 (E_RNA) where: Base-Base interactions energy: -393.372 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.004 local terms energy: -138.151446 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -597.263371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311180 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.010 local terms energy: -163.389430 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -607.396821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.645517 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.001 local terms energy: -165.925947 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -589.459538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809444 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.040 local terms energy: -161.636650 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -587.255446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.255446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588311 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.291 local terms energy: -153.250945 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -592.172795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465811 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -155.160391 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -577.478886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.478886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497123 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.003 local terms energy: -156.250181 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -50.520 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -564.977046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157677 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.001 local terms energy: -150.487335 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -569.921418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101376 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.002 local terms energy: -147.019254 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -49.840 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: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -518.180583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.180583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.803980 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -146.037 Base-Backbone interact. energy: -1.191 local terms energy: -124.108082 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -550.922031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.922031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357427 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.239 local terms energy: -142.596771 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -611.343306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.343306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.759258 (E_RNA) where: Base-Base interactions energy: -446.067 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.002 local terms energy: -165.690396 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.416 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -602.998865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106696 (E_RNA) where: Base-Base interactions energy: -442.961 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.002 local terms energy: -160.144648 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -597.925797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141154 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -174.279 Base-Backbone interact. energy: -0.158 local terms energy: -154.211562 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.523 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: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -592.761989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.132256 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.002 local terms energy: -152.184574 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.332742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.332742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530663 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.010 local terms energy: -153.923847 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -47.918 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -579.354518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.544228 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.003 local terms energy: -155.775035 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.056 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -573.776693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.776693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288363 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.004 local terms energy: -143.412679 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.275 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -568.335999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620996 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.004 local terms energy: -135.433773 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -541.878445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294826 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.005 local terms energy: -135.220237 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -503.577087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.577087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.288100 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -132.089 Base-Backbone interact. energy: 1.195 local terms energy: -126.781058 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -610.473340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.473340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.676822 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -177.447 Base-Backbone interact. energy: -0.002 local terms energy: -162.080388 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -50.043 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: 263 Temperature: 0.950000 Total energy: -602.763646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955171 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.122 local terms energy: -162.022590 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -590.880144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.880144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256065 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.017 local terms energy: -153.356814 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -584.950753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192591 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.004 local terms energy: -145.934038 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -578.653853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.653853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948273 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.279 local terms energy: -146.196001 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.929 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: 263 Temperature: 1.150000 Total energy: -565.185699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289957 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.003 local terms energy: -131.974836 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -569.541356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.541356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915627 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.002 local terms energy: -150.074228 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -549.507677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.507677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492555 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.004 local terms energy: -144.063374 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.911 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -562.622754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.622754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245250 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -157.531 Base-Backbone interact. energy: 0.139 local terms energy: -151.727578 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.060 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: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -483.038617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.038617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.037425 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.717 local terms energy: -119.805331 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -612.358526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.358526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.530112 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.003 local terms energy: -173.478849 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.446 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -606.473886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.473886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803310 (E_RNA) where: Base-Base interactions energy: -443.092 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.001 local terms energy: -163.710529 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -596.479846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.545513 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.001 local terms energy: -158.900100 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -581.221207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839174 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.347 local terms energy: -150.560482 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -578.112912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.112912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239022 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.006 local terms energy: -155.708811 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.420 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -572.201846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.579887 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.006 local terms energy: -143.633367 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -50.209 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: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -556.786314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.786314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.204365 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.001 local terms energy: -152.282002 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.313 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -545.473632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.473632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883657 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.290 local terms energy: -138.290981 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.059 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -573.241294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542519 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -162.438 Base-Backbone interact. energy: 1.490 local terms energy: -157.946056 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.725 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -499.591746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.717164 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -135.905 Base-Backbone interact. energy: 0.108 local terms energy: -126.311233 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -604.641735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.784154 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.002 local terms energy: -159.370576 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -610.223959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.223959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371983 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.294 local terms energy: -164.440149 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.117 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -590.917791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383998 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.000 local terms energy: -159.848089 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.872 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -581.468246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.468246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.885808 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.026 local terms energy: -151.850252 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -570.563838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849540 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.183 local terms energy: -146.378905 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -566.326874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.326874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636826 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.214 local terms energy: -146.165107 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -580.814924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239527 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -157.611239 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -569.493228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.120864 (E_RNA) where: Base-Base interactions energy: -415.928 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.000 local terms energy: -154.192857 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.221 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -541.367323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.999832 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.002 local terms energy: -140.658309 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.243 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: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -474.266179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.266179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424384 (E_RNA) where: Base-Base interactions energy: -348.495 where: short stacking energy: -128.520 Base-Backbone interact. energy: 0.344 local terms energy: -127.273274 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -609.389255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.389255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.618830 (E_RNA) where: Base-Base interactions energy: -444.193 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.007 local terms energy: -165.418793 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.170 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: 266 Temperature: 0.950000 Total energy: -601.296005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.296005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.931248 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.212 local terms energy: -163.381657 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -579.852717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.852717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.425333 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.015 local terms energy: -152.685203 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.589 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -586.850123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195978 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.117 local terms energy: -157.473395 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -586.723478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.993325 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.002 local terms energy: -155.988910 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -572.327268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.327268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.841532 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.041 local terms energy: -142.858345 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -49.223 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -566.559797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.975553 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.000 local terms energy: -152.736915 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -567.370936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480758 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.041 local terms energy: -150.382633 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -50.561 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -553.466476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.592231 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.001 local terms energy: -141.754484 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -487.960297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.960297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.660325 (E_RNA) where: Base-Base interactions energy: -360.719 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.032 local terms energy: -130.908592 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 3.700 (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: 267 Temperature: 0.900000 Total energy: -612.145875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365130 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.240 local terms energy: -169.124280 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -601.552403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.552403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.655400 (E_RNA) where: Base-Base interactions energy: -441.029 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.289 local terms energy: -160.337176 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -598.942422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463090 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.001 local terms energy: -158.728263 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -587.824577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861484 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.001 local terms energy: -163.643895 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.684 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.620154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953823 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.000 local terms energy: -155.892433 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -46.508 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -586.763718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818079 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.004 local terms energy: -160.993932 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -554.543687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.942773 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.029 local terms energy: -135.368973 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -555.821523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.411282 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.328 local terms energy: -149.960286 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -557.841827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.841827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058294 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.001 local terms energy: -134.624905 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.929 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: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -489.128893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.128893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.775325 (E_RNA) where: Base-Base interactions energy: -361.339 where: short stacking energy: -135.543 Base-Backbone interact. energy: -1.178 local terms energy: -127.258000 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -606.284551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483409 (E_RNA) where: Base-Base interactions energy: -450.941 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.156 local terms energy: -155.386332 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -52.152 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -608.656368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.656368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.961734 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -176.088 Base-Backbone interact. energy: -0.004 local terms energy: -156.685064 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -590.692277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.692277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994515 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.670789 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.694 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -591.691286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.691286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751121 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.005 local terms energy: -156.630950 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -580.140570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.140570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397071 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.003 local terms energy: -157.175868 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -584.785220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.038708 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.003 local terms energy: -167.402241 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.000 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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -559.016156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100969 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.001 local terms energy: -145.531012 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.304 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -555.033749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.394538 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.252 local terms energy: -139.961999 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.297 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -559.043716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.043716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584552 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.044 local terms energy: -147.758614 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -468.336830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.002461 (E_RNA) where: Base-Base interactions energy: -347.773 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.916 local terms energy: -121.313705 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -615.128753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.128753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.572219 (E_RNA) where: Base-Base interactions energy: -444.718 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.002 local terms energy: -170.851932 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -50.609 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.051844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191984 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.001 local terms energy: -160.491504 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -602.237181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.237181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.332120 (E_RNA) where: Base-Base interactions energy: -447.344 where: short stacking energy: -175.069 Base-Backbone interact. energy: -0.001 local terms energy: -154.987707 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -591.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.278626 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.002 local terms energy: -157.429221 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.186921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335544 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.003 local terms energy: -155.032749 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -576.083032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342437 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.042 local terms energy: -150.738456 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -573.308514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.308514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727184 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -142.023584 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -560.801058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040862 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -141.166526 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -48.205 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -547.307533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.307533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.389574 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.040 local terms energy: -129.329579 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -439.104685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.104685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.678467 (E_RNA) where: Base-Base interactions energy: -315.786 where: short stacking energy: -125.412 Base-Backbone interact. energy: -0.106 local terms energy: -128.815010 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -606.998007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.998007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149725 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.000 local terms energy: -162.886533 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -603.705303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.705303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006737 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.001 local terms energy: -163.554217 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.116 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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -591.817993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036423 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.005 local terms energy: -154.850431 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.943 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: 270 Temperature: 1.050000 Total energy: -590.268325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428695 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.003 local terms energy: -152.665613 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -576.109835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.109835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372133 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.012 local terms energy: -143.975652 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -577.168627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465751 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.002 local terms energy: -153.642171 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -572.304821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562786 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -148.085346 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -561.494598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008214 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.002 local terms energy: -145.066798 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -542.021693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415623 (E_RNA) where: Base-Base interactions energy: -399.704 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.001 local terms energy: -142.710830 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -47.206 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: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -526.306574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885358 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -151.241 Base-Backbone interact. energy: 1.843 local terms energy: -132.340211 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -610.900957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.900957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078043 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.001 local terms energy: -173.154839 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -610.755366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.755366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.969896 (E_RNA) where: Base-Base interactions energy: -446.994 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.003 local terms energy: -163.973178 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -53.320 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -591.703139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.162524 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.042 local terms energy: -165.745185 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.421 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.804002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.804002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878144 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.001 local terms energy: -152.201524 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -581.178754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390202 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.000 local terms energy: -152.285468 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -572.955866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.955866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.221672 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.003 local terms energy: -152.316689 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.742 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -575.032341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653242 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.007 local terms energy: -158.381566 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -563.457754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.457754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848319 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.001 local terms energy: -145.886858 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -563.298922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706484 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.000 local terms energy: -153.853708 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.867 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: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -538.139476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.139476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.276175 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.001 local terms energy: -136.113769 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -45.899 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.296470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.296470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.567784 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.000 local terms energy: -169.196509 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -603.327061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.327061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.600947 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.004 local terms energy: -164.403830 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -52.328 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -588.271761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.271761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301595 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.001 local terms energy: -150.125262 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -50.710 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -593.631825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671161 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.012 local terms energy: -158.502369 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -47.986 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.747916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.901746 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.002 local terms energy: -152.970590 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -584.260449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630515 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.005 local terms energy: -150.497298 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.060 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -563.034164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.034164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424077 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.053 local terms energy: -139.477351 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -569.403029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915743 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -163.396 Base-Backbone interact. energy: 1.601 local terms energy: -152.800504 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -563.286524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.286524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590196 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.287 local terms energy: -148.238977 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -48.720 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -553.406109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963143 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.003 local terms energy: -140.589067 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -611.763915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.901959 (E_RNA) where: Base-Base interactions energy: -451.282 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.290 local terms energy: -160.329973 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -605.772806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.772806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975134 (E_RNA) where: Base-Base interactions energy: -448.168 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.002 local terms energy: -157.804777 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -51.412 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -595.590511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.590511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942434 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.000 local terms energy: -162.378554 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.025 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.477203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774407 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.002 local terms energy: -157.686700 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -583.770825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.770825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.955763 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.057 local terms energy: -163.150426 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.231 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -572.001275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154892 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.278 local terms energy: -150.560609 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -569.684184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.684184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.794427 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.002 local terms energy: -139.953371 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -560.576762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.576762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737103 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.003 local terms energy: -146.079703 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.939 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -560.565313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.565313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934310 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.003 local terms energy: -144.215583 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -547.671955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094962 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.002 local terms energy: -148.412488 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -609.900463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.900463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.094251 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.002 local terms energy: -169.942101 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -607.321802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.530005 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.001 local terms energy: -170.090194 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -599.006585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.249511 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.001 local terms energy: -163.112158 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -600.955505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228849 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.001 local terms energy: -158.437409 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -48.343 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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -578.198997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330523 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.207 local terms energy: -155.638034 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -580.448606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981478 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.002 local terms energy: -151.765390 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -567.334938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531629 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.011 local terms energy: -146.707967 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -50.993 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -562.710622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104243 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.001 local terms energy: -142.348568 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -563.292192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.292192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593392 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.000 local terms energy: -156.397225 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -543.303056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455322 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.005 local terms energy: -133.909908 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -45.802 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -615.732658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.732658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.009279 (E_RNA) where: Base-Base interactions energy: -443.194 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.211 local terms energy: -172.604226 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -604.005711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.005711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447640 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.631 local terms energy: -166.181743 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -596.933248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166687 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.128 local terms energy: -165.874256 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -591.351016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539951 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.002 local terms energy: -152.243411 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -571.277866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856340 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.241 local terms energy: -150.125805 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -576.178831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.178831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.453255 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.002 local terms energy: -149.159366 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -46.333 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -570.454055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828585 (E_RNA) where: Base-Base interactions energy: -418.256 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.002 local terms energy: -152.570635 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -561.764499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953055 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.002 local terms energy: -144.133103 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -556.824443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269823 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.042 local terms energy: -136.679840 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -46.964 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: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -536.928955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.928955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241654 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.002 local terms energy: -135.151109 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.160838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.160838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.263240 (E_RNA) where: Base-Base interactions energy: -441.284 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.001 local terms energy: -170.978561 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -48.868 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -606.389923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.536759 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.156 local terms energy: -163.143065 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -602.225922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.225922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.327161 (E_RNA) where: Base-Base interactions energy: -438.430 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.001 local terms energy: -163.896029 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.972968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207519 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.000 local terms energy: -165.866462 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.598 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -572.482048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.093266 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.007 local terms energy: -156.240185 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -565.810897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.810897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.022205 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.053 local terms energy: -141.355661 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.780 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: 276 Temperature: 1.200000 Total energy: -574.625879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686649 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.003 local terms energy: -153.398851 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.927 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: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -562.170112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.170112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527700 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.001 local terms energy: -142.271590 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.099 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: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -538.705379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.705379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524774 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -146.731 Base-Backbone interact. energy: 4.009 local terms energy: -142.775299 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -536.413884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691780 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.008 local terms energy: -135.904938 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -611.905213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.905213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958124 (E_RNA) where: Base-Base interactions energy: -445.731 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.001 local terms energy: -166.226008 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -607.909434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.909434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133594 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.156 local terms energy: -163.558046 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -606.114036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.212506 (E_RNA) where: Base-Base interactions energy: -440.046 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.000 local terms energy: -166.166681 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -52.109 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: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -597.074638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412238 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.000 local terms energy: -165.383579 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.289 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -584.173838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.344455 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.002 local terms energy: -155.362572 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -580.216717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525235 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -167.169 Base-Backbone interact. energy: 1.067 local terms energy: -159.713966 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -571.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886706 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.004 local terms energy: -143.788048 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.168 (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: 277 Temperature: 1.250000 Total energy: -550.142031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.142031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673638 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -155.702 Base-Backbone interact. energy: 0.359 local terms energy: -138.843856 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -559.706602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083639 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.002 local terms energy: -142.919827 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -44.038 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -549.618988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.618988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.049910 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.002 local terms energy: -140.836296 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.377 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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.999842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.999842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306434 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.002 local terms energy: -171.478314 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.652 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: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -607.032035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.032035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.108823 (E_RNA) where: Base-Base interactions energy: -452.988 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.001 local terms energy: -154.120142 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.055 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: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -589.413192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.413192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.740667 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.001 local terms energy: -160.189836 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -604.082772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.082772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704399 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.158 local terms energy: -172.261870 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -51.680 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -589.777473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857890 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.005 local terms energy: -148.732915 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -583.739579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952338 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.005 local terms energy: -159.992067 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.585 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -571.179374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.179374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.472510 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.002 local terms energy: -144.484714 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -542.332087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.332087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.250900 (E_RNA) where: Base-Base interactions energy: -407.379 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.081 local terms energy: -135.790613 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.967 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -563.496723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.759825 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.001 local terms energy: -142.729947 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.362 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -536.115689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.309425 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -157.938 Base-Backbone interact. energy: 0.469 local terms energy: -134.369984 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -45.445 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -612.016912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.016912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.062847 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.125 local terms energy: -170.300901 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -50.713 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: 279 Temperature: 0.950000 Total energy: -608.769610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.769610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926367 (E_RNA) where: Base-Base interactions energy: -448.508 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.002 local terms energy: -160.417213 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -588.641730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024813 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.003 local terms energy: -159.573550 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -595.046896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.046896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117522 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.000 local terms energy: -167.348298 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -580.992693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.992693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171225 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.002 local terms energy: -154.806646 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -574.256828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450338 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.142 local terms energy: -149.963043 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -558.194505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.194505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295510 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.105 local terms energy: -149.996098 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.664 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -572.690297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.690297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003606 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.058 local terms energy: -155.946807 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -538.223209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.223209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568602 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.031 local terms energy: -134.921484 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -548.129178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.433580 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.007 local terms energy: -144.871478 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -612.714366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.714366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.968998 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.289 local terms energy: -169.692520 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.927 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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -600.894686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.894686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.188853 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -176.672 Base-Backbone interact. energy: -0.001 local terms energy: -153.193900 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -599.314118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574431 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -162.937619 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -593.889650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037967 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -166.942 Base-Backbone interact. energy: 0.184 local terms energy: -156.972103 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -52.012 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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -592.992363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.196205 (E_RNA) where: Base-Base interactions energy: -438.082 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.003 local terms energy: -155.111643 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -50.386 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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -574.635181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.635181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.128600 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.044 local terms energy: -155.010396 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.586441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932566 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.000 local terms energy: -149.992515 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -565.281813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.281813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415402 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.005 local terms energy: -145.658781 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -565.708190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.885855 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.000 local terms energy: -147.762091 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -550.311359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.311359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.596964 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.001 local terms energy: -135.902800 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -618.085496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.085496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.209370 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.042 local terms energy: -175.118196 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -609.699555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.699555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879786 (E_RNA) where: Base-Base interactions energy: -442.585 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.004 local terms energy: -167.290524 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.711 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.404974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.559189 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.041 local terms energy: -160.842959 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.047 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: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -596.059801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560514 (E_RNA) where: Base-Base interactions energy: -432.428 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.010 local terms energy: -164.122585 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -589.902788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.124282 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.004 local terms energy: -152.839010 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.494 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -572.933307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.933307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238640 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.004 local terms energy: -160.283410 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -565.640848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.869737 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.005 local terms energy: -138.312368 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -556.893512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435343 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.004 local terms energy: -143.087665 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -557.496042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.930831 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.006 local terms energy: -147.352014 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -535.392305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.392305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848684 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.001 local terms energy: -129.344774 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -9.469 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -618.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.109419 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.003 local terms energy: -170.007223 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -53.198 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -598.562382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.562382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626334 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.001 local terms energy: -161.346239 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -51.157 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -587.600700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803078 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.001 local terms energy: -158.695059 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -593.616909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017873 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.123 local terms energy: -160.349379 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -576.122879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466470 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -159.984 Base-Backbone interact. energy: 0.400 local terms energy: -155.421917 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -583.790958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.790958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235464 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.001 local terms energy: -157.272267 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -581.259651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443463 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.156 local terms energy: -151.888597 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -569.286733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.392820 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.001 local terms energy: -133.688735 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -48.935 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -553.254245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.606231 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.247 local terms energy: -147.187474 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -498.603849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.603849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.740076 (E_RNA) where: Base-Base interactions energy: -375.460 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.003 local terms energy: -124.277256 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -607.590947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.590947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.014535 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.000 local terms energy: -170.344949 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.356 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -594.130893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723034 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.582 local terms energy: -155.935667 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -599.049814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129953 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.001 local terms energy: -160.296197 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -595.698633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061738 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.000 local terms energy: -161.995398 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -51.122 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: 283 Temperature: 1.100000 Total energy: -589.167721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.167721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525501 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.008 local terms energy: -153.698095 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -576.053300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718985 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.006 local terms energy: -153.681948 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -566.992225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.992225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513696 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.007 local terms energy: -145.647829 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.289 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: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -564.826638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963327 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.004 local terms energy: -143.478678 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -47.249 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -563.128590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195276 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.039 local terms energy: -145.150756 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -534.234650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.234650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594810 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.013 local terms energy: -133.920727 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -607.804109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.127247 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.001 local terms energy: -173.881153 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -598.619473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727027 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -162.753529 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -599.121766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.121766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401860 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.003 local terms energy: -153.029457 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -591.876199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.983701 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.055917 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -49.512 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -584.367327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.367327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671389 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.001 local terms energy: -155.169220 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -48.021 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -579.419462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301405 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.004 local terms energy: -163.892964 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -579.176235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384215 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -151.069065 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.811519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.811519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299813 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.002 local terms energy: -142.463821 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -550.147580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370957 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.041 local terms energy: -147.045794 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -46.234 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -547.288976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.592123 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.001 local terms energy: -135.620091 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -605.149935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.309448 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.002 local terms energy: -165.630981 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.602 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -606.271695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461232 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.000 local terms energy: -161.500459 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -588.004082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.004082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194556 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.001 local terms energy: -155.687746 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -590.149721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310656 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.004 local terms energy: -154.290343 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -591.435995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462841 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.053 local terms energy: -156.654601 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.397 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.885251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331489 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.176 local terms energy: -150.444949 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -575.677589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.677589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.246895 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.082 local terms energy: -147.216909 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -576.034744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.034744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363625 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.001 local terms energy: -149.840510 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -550.185908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.185908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414747 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.282 local terms energy: -133.916430 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -48.076 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -547.489650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.778667 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.020 local terms energy: -132.438619 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.070260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.070260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.236960 (E_RNA) where: Base-Base interactions energy: -448.610 where: short stacking energy: -175.088 Base-Backbone interact. energy: -0.001 local terms energy: -160.625673 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.503 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -609.383159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.383159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654743 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -173.683 Base-Backbone interact. energy: -0.156 local terms energy: -167.721801 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -589.060842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252793 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.002 local terms energy: -154.191391 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -52.736 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -589.227899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478122 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.587 local terms energy: -159.854764 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -586.768714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905730 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.001 local terms energy: -154.589303 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -586.802444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.802444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445122 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.002 local terms energy: -157.830603 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.306 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -560.262851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733259 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.004 local terms energy: -155.101211 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.068 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -560.965075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181471 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.001 local terms energy: -139.559716 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -48.841 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: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -550.342105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.342105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828528 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.225 local terms energy: -146.153190 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.144 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -549.723996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.723996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160717 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.176 local terms energy: -151.230932 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -50.006 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -603.994447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280447 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.043 local terms energy: -166.611849 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.049550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.049550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526759 (E_RNA) where: Base-Base interactions energy: -444.303 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.002 local terms energy: -158.221890 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.712 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: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -602.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927332 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.002 local terms energy: -163.144939 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -593.735482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879118 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.520674 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -581.938375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665682 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.002 local terms energy: -163.145874 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -575.727605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.727605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887492 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.003 local terms energy: -155.079920 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.427 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -571.719218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940101 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.286 local terms energy: -154.258606 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -553.633199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.128387 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.002 local terms energy: -137.676413 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -552.293584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232502 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.002 local terms energy: -132.483795 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -547.293481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.293481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913664 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.002 local terms energy: -142.241473 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -606.673135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971347 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.027 local terms energy: -168.348999 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -596.722718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.070118 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.579 local terms energy: -168.113316 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -52.118 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -601.203215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734328 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.012 local terms energy: -170.585261 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -52.298 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: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -594.343709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617597 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.005 local terms energy: -155.913553 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.340 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -579.455746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539391 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.003 local terms energy: -150.544105 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.877 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: 288 Temperature: 1.150000 Total energy: -574.072786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259464 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.335 local terms energy: -154.831281 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -560.368513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663363 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.006 local terms energy: -139.287826 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -566.636679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957366 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.004 local terms energy: -152.510978 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -50.561 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: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -573.596093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398279 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -153.779940 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -532.478172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.657233 (E_RNA) where: Base-Base interactions energy: -407.996 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.001 local terms energy: -124.660494 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -44.255 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -611.098499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.098499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.257305 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.002 local terms energy: -165.358666 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.869 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -599.793003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115037 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.001 local terms energy: -162.333189 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -595.558900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.010116 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.004 local terms energy: -153.883692 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -589.037760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362587 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.000 local terms energy: -162.296675 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -576.185747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490570 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.050 local terms energy: -142.247996 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -577.330008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495061 (E_RNA) where: Base-Base interactions energy: -423.006 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.001 local terms energy: -154.488092 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.213 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -562.657775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038174 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.290 local terms energy: -143.774128 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.380 (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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -566.435270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.435270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613990 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.004 local terms energy: -143.323881 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.232 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -551.039613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.039613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.369132 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.001 local terms energy: -139.200289 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -526.593756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.593756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071274 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.002 local terms energy: -129.052949 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -609.240453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.240453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.348221 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.003 local terms energy: -165.119045 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.845 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -605.236572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283459 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.002 local terms energy: -161.523063 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -50.027 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -587.910653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.910653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240579 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.001 local terms energy: -163.061559 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -581.059579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.059579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431540 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.001 local terms energy: -155.118978 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -581.953349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011558 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.291 local terms energy: -155.680591 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -567.460114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.460114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627626 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.003 local terms energy: -143.729192 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -563.522934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.522934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617174 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.003 local terms energy: -149.306029 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.457 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -562.134370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.570212 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.002 local terms energy: -148.237849 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.889 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: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -564.300144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.300144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825954 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.006 local terms energy: -140.559979 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -543.909451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.909451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426422 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -159.834 Base-Backbone interact. energy: 0.152 local terms energy: -134.787635 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.062 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -602.887513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135370 (E_RNA) where: Base-Base interactions energy: -445.793 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.006 local terms energy: -157.336637 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.237824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719636 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.000 local terms energy: -165.681957 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.785 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -589.403497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673707 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.001 local terms energy: -152.823207 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -582.869402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266053 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -146.368920 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -580.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094082 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.002 local terms energy: -151.317822 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.149 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -564.829604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.543939 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.001 local terms energy: -146.542152 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -43.668 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: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -569.149221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330688 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.672 local terms energy: -137.377221 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -48.945 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -561.286197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.286197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.760899 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.005 local terms energy: -151.720700 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -560.965908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.965908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163562 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.036 local terms energy: -137.314017 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -535.960638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.960638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.150136 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.004 local terms energy: -136.554744 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -604.159700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.159700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.530513 (E_RNA) where: Base-Base interactions energy: -442.549 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.042 local terms energy: -161.939049 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -599.758859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.758859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077114 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.488 local terms energy: -161.635341 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -592.326681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738373 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.002 local terms energy: -161.528732 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -584.000730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.000730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143463 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.005 local terms energy: -146.152877 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -570.080102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324930 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.003 local terms energy: -147.268346 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -572.750952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.750952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441961 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.000 local terms energy: -150.713847 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.605 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: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -566.101980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.101980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387914 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.124 local terms energy: -146.561189 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.773 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -548.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733630 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.014 local terms energy: -134.368786 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -48.194 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -557.447371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188814 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.219 local terms energy: -146.133185 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -541.928913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467285 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.002 local terms energy: -129.424820 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -46.967 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -599.499635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.757121 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -156.034381 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.304 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -604.731255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.944264 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.002 local terms energy: -164.549839 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -53.469 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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -588.347835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.948710 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.053 local terms energy: -153.443428 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -587.584640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.815596 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.123323 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.703 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: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -576.087451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.087451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239499 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.054 local terms energy: -148.644454 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.662909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.662909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059780 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.001 local terms energy: -144.475307 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -577.611734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484689 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.001 local terms energy: -151.704797 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -563.996796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.996796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450348 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.004 local terms energy: -149.037643 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -550.575277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.102145 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.002 local terms energy: -131.036809 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -10.519 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -544.961532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.961532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.531684 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.721 local terms energy: -148.743545 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -47.621 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -611.918000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.918000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.038799 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -174.992854 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -596.954491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.480047 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.002 local terms energy: -154.787061 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -587.987502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144637 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.023 local terms energy: -158.470734 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -589.508194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.783324 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.001 local terms energy: -156.565467 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -575.665753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021394 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -161.310 Base-Backbone interact. energy: -0.002 local terms energy: -152.615295 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.472 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: 294 Temperature: 1.150000 Total energy: -572.257824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586398 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.073 local terms energy: -150.290681 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -548.673239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.673239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751573 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.050 local terms energy: -136.757916 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.617 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: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -562.745797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067784 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.074 local terms energy: -140.760769 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -551.060093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.373231 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -148.116 Base-Backbone interact. energy: -0.594 local terms energy: -141.943820 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -550.072003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.072003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572994 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.045 local terms energy: -145.061444 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -48.927 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -609.231042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.231042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.419278 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.001 local terms energy: -166.967110 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.323 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.308602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655085 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.001 local terms energy: -157.512396 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -589.264384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.547355 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.004 local terms energy: -167.108111 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -585.513496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.513496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719693 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.027 local terms energy: -150.575172 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -48.067 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: 295 Temperature: 1.100000 Total energy: -588.353844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.353844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460200 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.183 local terms energy: -154.369160 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -562.539991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705860 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.002 local terms energy: -141.924910 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -562.904848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195344 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.004 local terms energy: -141.386498 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -542.653683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687908 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.003 local terms energy: -127.744484 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -45.131 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -557.786101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.786101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975820 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.000 local terms energy: -145.519860 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -51.023 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -551.520265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824343 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -148.089 Base-Backbone interact. energy: 0.621 local terms energy: -140.458038 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -599.810841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987359 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.125 local terms energy: -162.000523 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.177 (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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -604.368876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.368876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496892 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -176.194 Base-Backbone interact. energy: -0.041 local terms energy: -157.687680 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -591.738467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964854 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.001 local terms energy: -157.815169 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.640553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.617766 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.075506 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -582.166492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.166492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516060 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.577 local terms energy: -157.607355 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -52.582 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -565.583069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.237446 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.004 local terms energy: -145.496575 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -554.469490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225350 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.001 local terms energy: -144.963046 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.180 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: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -556.872035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.376693 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.025 local terms energy: -141.349397 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -561.041055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.487724 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.255 local terms energy: -153.273116 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -46.432 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -544.757916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.628298 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.006 local terms energy: -137.584060 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.319947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.377477 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.005 local terms energy: -169.294719 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -50.972 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -601.801956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.980326 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -176.523 Base-Backbone interact. energy: -0.002 local terms energy: -160.007279 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.901 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -601.164226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411722 (E_RNA) where: Base-Base interactions energy: -440.934 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -160.476708 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -589.674964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.674964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017828 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -174.469 Base-Backbone interact. energy: -0.042 local terms energy: -150.497981 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -591.125003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.679120 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.204 local terms energy: -161.396822 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.227 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: 297 Temperature: 1.150000 Total energy: -568.472811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.472811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.893124 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.003 local terms energy: -146.187725 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.550 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -571.753048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.753048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832956 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.241 local terms energy: -152.949079 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -50.555 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -556.531421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.868869 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.001 local terms energy: -138.973390 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -46.974 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -547.932257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.932257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.210041 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.002 local terms energy: -133.017923 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -547.326650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119262 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.004 local terms energy: -151.048633 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -46.334 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -609.515741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.515741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.755266 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.238 local terms energy: -163.666262 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -598.502566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675578 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.002 local terms energy: -160.188426 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -605.661288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024817 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.122 local terms energy: -172.060361 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -594.261848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483120 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.003 local terms energy: -157.044457 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.307 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: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -573.778829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.451576 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.042 local terms energy: -157.961181 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.529099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.930737 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.041 local terms energy: -150.379615 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -47.984 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: 298 Temperature: 1.200000 Total energy: -577.515072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629873 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.486 local terms energy: -153.999301 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.240 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -576.258921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.616301 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.196 local terms energy: -152.568903 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -547.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.722279 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.002 local terms energy: -139.370474 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -47.553 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -537.268309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015302 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.002 local terms energy: -132.956405 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -50.259 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -609.270507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.655049 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.005 local terms energy: -164.781014 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -612.688694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.688694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.784394 (E_RNA) where: Base-Base interactions energy: -454.859 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.000 local terms energy: -157.924912 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.240 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -598.018730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.018730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.097620 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.005 local terms energy: -158.172070 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -51.660 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -590.346818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.713140 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -163.545337 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -581.963772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155154 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.002 local terms energy: -158.782841 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.376 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: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -561.743342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179167 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.031 local terms energy: -145.197259 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -577.492503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.492503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688510 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.000 local terms energy: -152.117435 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.666 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -565.057952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329943 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.576 local terms energy: -149.439828 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.786 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: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -569.502353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.502353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600058 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.018 local terms energy: -146.832051 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -51.526 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -545.117469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.457057 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.023 local terms energy: -135.277101 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -46.696 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -614.709309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.709309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.996662 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -176.136 Base-Backbone interact. energy: -0.000 local terms energy: -171.921033 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -52.807 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: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -607.990134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.990134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.183821 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.001 local terms energy: -168.439920 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -592.830521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.078058 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.001 local terms energy: -152.867400 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.305 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -591.754201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912019 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.004 local terms energy: -150.622481 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -569.681512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.681512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896992 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.026 local terms energy: -143.543082 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.707 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -572.260584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645644 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.005 local terms energy: -153.207885 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -572.418184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135376 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.004 local terms energy: -158.280779 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -572.065069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.065069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931532 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -163.764 Base-Backbone interact. energy: 0.218 local terms energy: -150.523459 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -562.734981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.734981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.078718 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.007 local terms energy: -150.832311 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -547.233153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.233153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.850892 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -151.350 Base-Backbone interact. energy: 0.143 local terms energy: -146.044878 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -44.074 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -611.346682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.346682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.789254 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.001 local terms energy: -173.460936 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.527 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: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -608.214244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.214244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.501085 (E_RNA) where: Base-Base interactions energy: -442.726 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.074 local terms energy: -165.701142 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -598.792901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199398 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.013 local terms energy: -163.813167 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -577.435246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.945470 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.012 local terms energy: -150.672774 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -583.728216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853788 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.006 local terms energy: -148.233826 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -47.229 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -573.635486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.635486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.036494 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.042 local terms energy: -150.958110 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.786 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -562.118482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.801618 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.004 local terms energy: -140.888353 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -49.969 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: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -550.401108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808291 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.022 local terms energy: -155.501860 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -561.801272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.801272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.980885 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -142.155942 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -50.140 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -549.308595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.308595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809832 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.002 local terms energy: -136.098726 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.620 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -615.997981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.997981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338010 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.002 local terms energy: -171.288134 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -602.201838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648539 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.001 local terms energy: -167.847425 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.295 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: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.222681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257559 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.001 local terms energy: -163.002917 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.613 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -580.586992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982444 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.575 local terms energy: -150.739471 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -581.824695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963173 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.001 local terms energy: -158.602859 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.206 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -579.498484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.668705 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.033 local terms energy: -157.525738 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.087 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -560.130000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.513114 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.002 local terms energy: -147.125721 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -579.397988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858730 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.002 local terms energy: -158.044093 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -559.802195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038360 (E_RNA) where: Base-Base interactions energy: -420.025 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.212 local terms energy: -139.801312 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -49.123 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -556.161213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.406037 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.412 local terms energy: -143.396543 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -49.896 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -607.909874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.909874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.366925 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -171.810836 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.682 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -605.120138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.120138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552694 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.003 local terms energy: -165.405470 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -598.142316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.142316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239767 (E_RNA) where: Base-Base interactions energy: -443.505 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.000 local terms energy: -154.734543 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -594.116465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218193 (E_RNA) where: Base-Base interactions energy: -439.696 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.003 local terms energy: -154.519284 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -570.977217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.189091 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.168 local terms energy: -147.787803 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -575.142633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287796 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.002 local terms energy: -148.925140 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -571.259093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.421186 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -165.332 Base-Backbone interact. energy: 0.033 local terms energy: -146.059628 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -558.027445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457359 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.002 local terms energy: -142.608466 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -564.449437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.449437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769623 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.002 local terms energy: -143.054941 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -533.178592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.123335 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.005 local terms energy: -139.928945 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.959795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.959795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100592 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.238 local terms energy: -162.719141 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.939 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: 304 Temperature: 0.950000 Total energy: -608.837006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.263687 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.003 local terms energy: -166.655985 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -585.093578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.093578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323219 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -151.919330 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -598.024636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.207982 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.122 local terms energy: -162.683419 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -48.591 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: 304 Temperature: 1.100000 Total energy: -584.151426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294510 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.000 local terms energy: -157.104167 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.979 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -567.600627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747597 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.001 local terms energy: -155.463045 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.250 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -581.062823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.062823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215065 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.001 local terms energy: -148.313994 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.892 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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -558.789570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.789570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948164 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.003 local terms energy: -143.624060 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -557.520742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.520742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769715 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -131.843746 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -526.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.623352 (E_RNA) where: Base-Base interactions energy: -394.494 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.022 local terms energy: -132.108197 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -47.837 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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -603.767366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272702 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.000 local terms energy: -163.565271 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -604.116187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.116187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.274301 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.001 local terms energy: -166.151085 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.849 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -599.412912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.412912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706522 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.002 local terms energy: -167.355924 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -592.628042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683614 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.006 local terms energy: -158.823448 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -583.419982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961832 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.001 local terms energy: -154.983778 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -579.439670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.200189 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.002 local terms energy: -150.920773 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -52.199 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: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -571.262463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541635 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -148.052750 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -561.945357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.945357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.242268 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.212 local terms energy: -149.696732 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -555.396586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.799340 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.015 local terms energy: -137.299916 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -536.515697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.515697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.130430 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.004 local terms energy: -133.797059 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.711895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.069718 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -175.393 Base-Backbone interact. energy: -0.149 local terms energy: -162.672291 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -601.692029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880292 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -164.882445 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -609.283660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.403625 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.000 local terms energy: -168.929371 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.898 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -586.557361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584398 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -168.428 Base-Backbone interact. energy: 0.794 local terms energy: -151.655145 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -589.062440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487697 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -168.469 Base-Backbone interact. energy: 0.614 local terms energy: -155.981268 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.868 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -575.032871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196948 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.001 local terms energy: -158.821990 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -567.428922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.841057 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.000 local terms energy: -140.548167 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -564.169133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.474893 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.006 local terms energy: -140.289888 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -47.391 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -544.548860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.837419 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.273 local terms energy: -138.074685 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -539.694461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617998 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.003 local terms energy: -124.926134 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.601857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.601857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.613184 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.000 local terms energy: -166.408137 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -611.290666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.290666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.722989 (E_RNA) where: Base-Base interactions energy: -446.896 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.000 local terms energy: -164.826513 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -600.777245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000925 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.044 local terms energy: -164.284172 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -49.641 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: 307 Temperature: 1.050000 Total energy: -580.357846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106823 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.090675 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -575.358076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520301 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -165.783 Base-Backbone interact. energy: 0.012 local terms energy: -154.366898 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -588.757016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989747 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.001 local terms energy: -163.581848 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.576 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -564.438832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.520326 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.001 local terms energy: -155.652726 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -566.180288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053786 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.002 local terms energy: -149.199389 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -541.867095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.867095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235595 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -152.062 Base-Backbone interact. energy: 1.267 local terms energy: -138.972886 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -544.910199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.910199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.616194 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.042 local terms energy: -135.518999 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -46.903 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -607.187729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.280508 (E_RNA) where: Base-Base interactions energy: -441.075 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.000 local terms energy: -166.627082 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -608.815618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.815618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.978204 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.002 local terms energy: -168.786261 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -593.365295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.365295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459654 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.001 local terms energy: -158.184115 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -590.271896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.649109 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -168.506 Base-Backbone interact. energy: 0.648 local terms energy: -159.221623 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.253 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: 308 Temperature: 1.100000 Total energy: -594.179575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351878 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.004 local terms energy: -163.856988 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.087 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -582.199045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557796 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.003 local terms energy: -158.380738 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.359 (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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -575.963709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216955 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.001 local terms energy: -150.479566 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -557.124826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909751 (E_RNA) where: Base-Base interactions energy: -412.543 where: short stacking energy: -153.430 Base-Backbone interact. energy: 0.418 local terms energy: -145.784061 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -557.781880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.781880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996038 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.001 local terms energy: -141.112815 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -546.334564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.334564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.825394 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.413 local terms energy: -140.215141 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -50.182 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: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -615.439231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.439231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.646523 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.001 local terms energy: -167.850203 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.923647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127944 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.156 local terms energy: -170.547904 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -49.298 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -602.288521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.288521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.476147 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.005 local terms energy: -159.158257 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.002 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -599.128706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313987 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.004 local terms energy: -163.509897 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.781 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -585.754137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915912 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.002 local terms energy: -153.848689 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -578.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.242967 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.165 local terms energy: -157.112663 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -584.266055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.319616 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.001 local terms energy: -150.399248 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -571.576646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986633 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.005 local terms energy: -149.871700 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -51.361 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -545.157336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.157336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648617 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.008 local terms energy: -137.069726 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -528.437268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.437268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.493323 (E_RNA) where: Base-Base interactions energy: -391.820 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.242 local terms energy: -137.431145 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.021 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.420137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.420137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.582818 (E_RNA) where: Base-Base interactions energy: -450.795 where: short stacking energy: -173.687 Base-Backbone interact. energy: -0.002 local terms energy: -160.413539 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -605.161084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.161084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.247206 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.001 local terms energy: -164.353976 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -51.294 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -602.626536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.626536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.712245 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.001 local terms energy: -166.593554 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -591.580669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734246 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.082 local terms energy: -158.107853 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.728 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: 310 Temperature: 1.100000 Total energy: -587.170238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764738 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.240 local terms energy: -165.714124 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -577.562117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222030 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.000 local terms energy: -153.002162 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -574.954828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.954828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.149820 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.211 local terms energy: -153.666712 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -566.515726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782183 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -157.531 Base-Backbone interact. energy: 2.143 local terms energy: -160.962172 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.867 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: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -551.881799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162443 (E_RNA) where: Base-Base interactions energy: -402.880 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.003 local terms energy: -149.278886 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -551.023212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.192248 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.008 local terms energy: -141.678980 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -46.869 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -613.315603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.315603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.480098 (E_RNA) where: Base-Base interactions energy: -448.269 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.003 local terms energy: -165.323276 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -604.807953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.807953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.985572 (E_RNA) where: Base-Base interactions energy: -440.147 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.005 local terms energy: -164.834305 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -605.676612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.676612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.919784 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.000 local terms energy: -169.416596 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -53.239 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: 311 Temperature: 1.050000 Total energy: -583.467995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.467995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703966 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -163.765 Base-Backbone interact. energy: 0.119 local terms energy: -159.646574 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.293 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -587.224786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568666 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.002 local terms energy: -154.887172 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.501607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874395 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.000 local terms energy: -151.513896 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -48.656 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -577.047605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370254 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.007 local terms energy: -149.168145 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -570.224515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.224515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276357 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.008 local terms energy: -135.989901 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -7.595 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.844 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -544.079751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.079751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.500454 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.001 local terms energy: -135.814994 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -45.499 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -553.878428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.878428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295180 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.005 local terms energy: -133.105414 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -49.851 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -608.373000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.470360 (E_RNA) where: Base-Base interactions energy: -449.303 where: short stacking energy: -173.843 Base-Backbone interact. energy: -0.001 local terms energy: -159.166654 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -52.307 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: 312 Temperature: 0.950000 Total energy: -608.768409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.768409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.032012 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.001 local terms energy: -173.866877 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -596.507341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.841478 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.122 local terms energy: -160.995328 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.938049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563424 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -167.880 Base-Backbone interact. energy: 2.304 local terms energy: -158.515482 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -576.617668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125274 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.001 local terms energy: -155.654228 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.508 (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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -581.601997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088367 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.631 local terms energy: -159.387569 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.017 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -575.774107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.774107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955152 (E_RNA) where: Base-Base interactions energy: -423.527 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.003 local terms energy: -152.424894 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.760 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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -561.394673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940809 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.001 local terms energy: -151.370190 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -48.683 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: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -549.464301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868116 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.125 local terms energy: -144.391998 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -538.533339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.533339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.968482 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.054 local terms energy: -135.283685 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -606.115903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185232 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.001 local terms energy: -160.773096 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -596.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136797 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.045 local terms energy: -165.927799 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -595.274899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612024 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.044 local terms energy: -155.292632 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -588.975926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.354110 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.003 local terms energy: -154.761601 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -590.433912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.433912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702953 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.122 local terms energy: -155.857848 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.740 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: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -589.174537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.584898 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.000 local terms energy: -159.744191 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -574.655549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749758 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.122 local terms energy: -155.040571 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.799 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: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -572.260762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939947 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.001 local terms energy: -148.433267 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -47.503 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -561.039904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207005 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.000 local terms energy: -144.552550 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -546.099679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.099679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500263 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.157 local terms energy: -133.418186 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -46.682 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: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -606.580448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.776519 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.002 local terms energy: -165.170190 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -610.949580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.343361 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.166 local terms energy: -173.074491 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.699 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.439711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.585572 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.001 local terms energy: -161.423702 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.588 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -585.829668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926272 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.156034 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.956479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180354 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.413 local terms energy: -150.284009 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -579.781508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199682 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.001 local terms energy: -158.512611 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -567.275767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.275767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.664210 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.002 local terms energy: -154.330201 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -585.548058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.548058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977351 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.158 local terms energy: -153.405007 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -547.253135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.253135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526999 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.280 local terms energy: -139.718793 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -543.709340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.709340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326665 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.004 local terms energy: -135.366117 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -46.530 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -608.663506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.705048 (E_RNA) where: Base-Base interactions energy: -449.082 where: short stacking energy: -177.167 Base-Backbone interact. energy: -0.239 local terms energy: -161.016300 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -599.900593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114605 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -166.074648 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -48.492 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: 315 Temperature: 1.000000 Total energy: -596.502688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556632 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.602769 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -595.907805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064700 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -170.211 Base-Backbone interact. energy: 1.137 local terms energy: -158.324018 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.403 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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -592.767688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935641 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.044 local terms energy: -157.587806 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.472 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -572.994081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.994081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793933 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.002 local terms energy: -150.212622 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -567.782851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433701 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.003 local terms energy: -149.351708 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -562.918137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.918137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301723 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.280 local terms energy: -142.918852 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -557.717389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.717389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.992469 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.243 local terms energy: -132.411805 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -48.087 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -545.988858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.988858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290896 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.001 local terms energy: -141.191615 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -47.894 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.612072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928979 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.003 local terms energy: -165.707550 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -605.031031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.031031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.606405 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.289 local terms energy: -160.648124 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.878 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -600.683962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772310 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.000 local terms energy: -164.485527 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.477 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -585.352051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570656 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.002 local terms energy: -149.763779 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.839 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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -585.436286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627004 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -168.806 Base-Backbone interact. energy: 0.578 local terms energy: -154.726332 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -579.453700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768309 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.002 local terms energy: -152.747768 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -564.297627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823389 (E_RNA) where: Base-Base interactions energy: -422.637 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.003 local terms energy: -142.183502 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -569.481025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.481025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781427 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.001 local terms energy: -146.539639 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -554.648308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186692 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.005 local terms energy: -136.883952 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -556.284444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.284444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624078 (E_RNA) where: Base-Base interactions energy: -416.712 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.413 local terms energy: -139.499129 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.555 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -598.729726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.729726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804695 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.000 local terms energy: -162.510365 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.052 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -607.942435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.942435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.041457 (E_RNA) where: Base-Base interactions energy: -438.846 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.000 local terms energy: -169.194770 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -591.334284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.334284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624806 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.003 local terms energy: -158.838900 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -585.669308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161305 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.006 local terms energy: -162.636234 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -49.804 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: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -596.712694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832753 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.001 local terms energy: -165.096407 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -571.849256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.849256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074358 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.003 local terms energy: -152.672021 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.511 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -571.835937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324864 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.083 local terms energy: -143.465211 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -46.354 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: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -553.750139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.750139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028644 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.003 local terms energy: -142.010813 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -552.953839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320453 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.001 local terms energy: -140.434950 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.677 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: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -547.249252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.484711 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -131.850594 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -612.981412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.981412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.039018 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.000 local terms energy: -168.619747 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -50.588 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: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -598.818136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131833 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.412 local terms energy: -161.040788 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -604.943488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.943488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.173651 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.002 local terms energy: -170.632668 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -591.355027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594550 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.243 local terms energy: -153.806182 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -576.921463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.921463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064783 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.041 local terms energy: -151.972848 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.457 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -573.982598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506814 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.001 local terms energy: -136.048115 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -562.837623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188820 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.157 local terms energy: -148.473073 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.643 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: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -567.922246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332019 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.000 local terms energy: -155.209135 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -50.458 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -555.916856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479477 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.001 local terms energy: -136.892169 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.982 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -547.081949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.081949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273140 (E_RNA) where: Base-Base interactions energy: -408.673 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.001 local terms energy: -138.599156 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.448 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -611.025756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.025756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.106673 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.001 local terms energy: -168.281564 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -51.907 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -602.144893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442639 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.007 local terms energy: -161.235678 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -584.151771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.225438 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.002 local terms energy: -156.978835 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.074 (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: 319 Temperature: 1.050000 Total energy: -583.165035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.165035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589433 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.290 local terms energy: -153.281985 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -580.498375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707168 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.000 local terms energy: -144.920658 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -561.911747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.911747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.084822 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.002 local terms energy: -134.362417 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -51.278 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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -570.161697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219186 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.575 local terms energy: -153.330476 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -46.894 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -556.350609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.350609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897631 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -131.786464 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -565.090924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.090924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544706 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.537 local terms energy: -150.067435 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -563.774082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.774082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.919454 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.157 local terms energy: -147.727382 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.411 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -606.474021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.474021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592114 (E_RNA) where: Base-Base interactions energy: -443.864 where: short stacking energy: -172.306 Base-Backbone interact. energy: 0.172 local terms energy: -162.900064 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.848 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -609.036746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.036746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.391530 (E_RNA) where: Base-Base interactions energy: -445.058 where: short stacking energy: -175.978 Base-Backbone interact. energy: -0.003 local terms energy: -164.329706 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -52.906 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -593.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.858071 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.124 local terms energy: -159.199882 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -586.335349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.335349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590803 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.000 local terms energy: -156.927059 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -51.925 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: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -578.113743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.113743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267846 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.001 local terms energy: -156.439849 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -558.428388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.904998 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.003 local terms energy: -138.743599 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.372 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -566.514306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786774 (E_RNA) where: Base-Base interactions energy: -421.272 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.007 local terms energy: -145.507669 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -577.935344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.935344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171133 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.003 local terms energy: -156.326487 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -556.696654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467751 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.001 local terms energy: -152.450617 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -543.497012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.497012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.511399 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.002 local terms energy: -132.530307 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -607.035770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.035770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162191 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.381 local terms energy: -171.188231 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.760386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.961677 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.006 local terms energy: -159.758685 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -605.189949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.189949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326635 (E_RNA) where: Base-Base interactions energy: -443.644 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.000 local terms energy: -161.682130 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -52.094 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -588.531880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822721 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.003 local terms energy: -162.054322 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.982 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -567.685394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971934 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.002 local terms energy: -141.463899 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.022885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128510 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -166.868 Base-Backbone interact. energy: 0.225 local terms energy: -149.243249 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -559.084442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.084442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638988 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.002 local terms energy: -144.260991 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -553.554494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.981688 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.001 local terms energy: -143.306663 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -47.457 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -545.756508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.107467 (E_RNA) where: Base-Base interactions energy: -401.870 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.001 local terms energy: -144.236702 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -47.275 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -539.284942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318774 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.001 local terms energy: -135.505096 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -47.539 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -611.439811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.439811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.730235 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.249 local terms energy: -168.972718 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -604.467609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.467609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664107 (E_RNA) where: Base-Base interactions energy: -444.069 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.043 local terms energy: -160.551372 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -578.785530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.988405 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.001 local terms energy: -143.949048 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.732 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: 322 Temperature: 1.050000 Total energy: -595.230493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.369215 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.002 local terms energy: -157.489330 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -591.079378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.149996 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.003 local terms energy: -152.066020 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -559.150306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.521624 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.001 local terms energy: -149.901948 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -568.937344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.937344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185414 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.002 local terms energy: -152.487913 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -532.708599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962585 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.005 local terms energy: -118.570618 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -46.322 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -550.351922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.351922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.804286 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.001 local terms energy: -142.891205 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -543.959830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.959830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.672642 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.004 local terms energy: -143.365550 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -46.846 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -615.541892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.541892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.902374 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -172.248 Base-Backbone interact. energy: 0.561 local terms energy: -173.358101 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -50.533 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -599.606364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.606364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328629 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.042 local terms energy: -161.651440 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -47.848 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: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -600.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974436 (E_RNA) where: Base-Base interactions energy: -438.719 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.002 local terms energy: -162.252898 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -593.206422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433972 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.001 local terms energy: -157.886612 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -580.757582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987758 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.158 local terms energy: -151.773186 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.592 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -597.274967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627131 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.000 local terms energy: -158.191995 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -558.453487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373286 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.012 local terms energy: -137.487829 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -46.283 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: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -565.887746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300819 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.022 local terms energy: -149.155252 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -536.080328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.080328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.848616 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.005 local terms energy: -138.585214 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -555.718154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.840655 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.365 local terms energy: -135.801546 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -44.043 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -607.415935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704772 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.001 local terms energy: -170.877037 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -597.311534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362729 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.007 local terms energy: -155.623947 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -607.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107283 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.489 local terms energy: -164.744283 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.051 (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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -594.401531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930643 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.157 local terms energy: -162.998090 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.374 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -576.466092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175518 (E_RNA) where: Base-Base interactions energy: -421.808 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.109 local terms energy: -155.258634 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -583.568801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796606 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -157.338582 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.508 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -570.724329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190382 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.008 local terms energy: -157.752153 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -555.444946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.444946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.734271 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.001 local terms energy: -129.235744 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.804 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -547.756966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.045601 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.576 local terms energy: -144.616931 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -549.336507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.336507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.527564 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.002 local terms energy: -149.609896 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.194 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.327713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.327713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.594443 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.002 local terms energy: -166.147331 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.734 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.195306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.195306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351914 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.258733 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.157 (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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -596.673333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875849 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -166.656972 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.285 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -593.517291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591504 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -173.601 Base-Backbone interact. energy: -0.002 local terms energy: -149.639717 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -591.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574672 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.005 local terms energy: -154.213093 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -578.318844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.687576 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.043 local terms energy: -157.907683 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -49.501 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: 325 Temperature: 1.200000 Total energy: -583.716591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158527 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -169.635 Base-Backbone interact. energy: -0.005 local terms energy: -158.667565 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.582 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: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -554.308833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.308833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.788510 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.043 local terms energy: -134.235340 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -46.456 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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -519.887191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.887191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.262451 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.069 local terms energy: -114.349675 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -45.385 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -543.276106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.568433 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.007 local terms energy: -135.255216 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -48.697 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -606.047326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.047326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418058 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.303 local terms energy: -167.689528 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -606.527414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.527414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607485 (E_RNA) where: Base-Base interactions energy: -444.757 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.125 local terms energy: -161.726216 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -52.737 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: 326 Temperature: 1.000000 Total energy: -598.442366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672923 (E_RNA) where: Base-Base interactions energy: -436.698 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.974612 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.596 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -588.557577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.722840 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.002 local terms energy: -149.959613 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -589.555488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.002902 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.002 local terms energy: -160.153230 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -564.410128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546721 (E_RNA) where: Base-Base interactions energy: -409.187 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.004 local terms energy: -155.355972 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.613 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: 326 Temperature: 1.200000 Total energy: -573.205429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.205429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401096 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.003 local terms energy: -148.061780 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.056 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -555.012341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.012341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301336 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.001 local terms energy: -135.298339 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -46.187 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -567.824564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.824564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.007857 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.296 local terms energy: -144.912997 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -49.022 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -541.335046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.335046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.439741 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.002 local terms energy: -130.189529 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -49.602 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -607.626301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.626301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.857297 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.001 local terms energy: -167.356784 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.231 (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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -598.946439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.946439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082989 (E_RNA) where: Base-Base interactions energy: -445.192 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.006 local terms energy: -154.031149 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -598.412254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.412254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582684 (E_RNA) where: Base-Base interactions energy: -439.042 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.001 local terms energy: -159.540237 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -591.960028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112015 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.014 local terms energy: -161.098681 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -52.680 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -591.171037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.171037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356795 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.001 local terms energy: -157.548186 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -563.183311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.183311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246456 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.011 local terms energy: -128.516538 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -47.324 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: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -567.095767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332382 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.165 local terms energy: -148.996933 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -567.882970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973002 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.002 local terms energy: -139.311093 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -47.539 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -558.230163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.343499 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.309 local terms energy: -143.680456 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -48.067 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -521.119333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574791 (E_RNA) where: Base-Base interactions energy: -390.783 where: short stacking energy: -147.327 Base-Backbone interact. energy: -0.001 local terms energy: -130.790813 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -609.898176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.898176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.913745 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.002 local terms energy: -170.438920 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -599.616460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.616460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914707 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.021 local terms energy: -158.795944 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -591.032663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117956 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.000 local terms energy: -150.911354 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -596.148170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.148170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464579 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.001 local terms energy: -154.334126 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.542 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -578.834059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146237 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.004 local terms energy: -152.569620 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.738 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -586.528638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774078 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.001 local terms energy: -160.884602 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.743 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: 328 Temperature: 1.200000 Total energy: -562.828890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133566 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.004 local terms energy: -156.938415 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -564.369114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674435 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.001 local terms energy: -145.656371 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -545.390398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.390398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.789410 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -151.472 Base-Backbone interact. energy: 1.169 local terms energy: -132.082767 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -537.959973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.959973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411969 (E_RNA) where: Base-Base interactions energy: -400.146 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.003 local terms energy: -138.262537 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -47.194 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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -609.526810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.526810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795383 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.003 local terms energy: -168.683498 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -51.218 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.855134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063988 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.076 local terms energy: -162.775526 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -598.155980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309275 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.288 local terms energy: -161.353078 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.202 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -588.918197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636479 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.005 local terms energy: -158.530255 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -47.953 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -581.122173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.634684 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.575 local terms energy: -157.045906 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.528 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: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -580.454363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.454363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770440 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.002 local terms energy: -155.532367 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.672 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -560.381177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.381177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677061 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.004 local terms energy: -139.454017 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -558.492319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765679 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.004 local terms energy: -138.022958 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -555.118622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.530628 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.016 local terms energy: -141.161414 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.922 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: 329 Temperature: 1.350000 Total energy: -558.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892903 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.002 local terms energy: -128.121085 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.631 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -610.496062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.496062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.593249 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.003 local terms energy: -170.710564 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -600.275145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.275145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643237 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.042 local terms energy: -163.160177 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -602.186853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.186853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311304 (E_RNA) where: Base-Base interactions energy: -441.117 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.003 local terms energy: -161.191576 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.904 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -580.724295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.034557 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.001 local terms energy: -152.087507 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -590.211939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.211939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309342 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.782495 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -583.635474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712720 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.005 local terms energy: -156.092284 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -51.720 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -565.114504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941615 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.313 local terms energy: -152.158797 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -564.338552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.248317 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.001 local terms energy: -157.386309 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -549.374879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538157 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.030 local terms energy: -138.319613 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -49.960 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -542.633393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.025595 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.006 local terms energy: -136.617399 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -48.946 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: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -613.546205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.546205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.775228 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.005 local terms energy: -172.064167 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -594.951312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.422675 (E_RNA) where: Base-Base interactions energy: -432.251 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.124 local terms energy: -163.048041 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.507 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: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -591.799726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653344 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.004 local terms energy: -154.756573 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -594.042452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.042452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384758 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.001 local terms energy: -159.921296 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -581.560693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.560693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729972 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.033 local terms energy: -149.327017 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -48.385 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: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -577.808583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050426 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.009 local terms energy: -151.319593 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.648 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -581.087099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365951 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -162.888 Base-Backbone interact. energy: 0.093 local terms energy: -158.679009 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -555.869745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.869745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162474 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.002 local terms energy: -134.223372 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.867 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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -546.628198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919832 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.002 local terms energy: -131.666158 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.429 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -546.285969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854801 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.006 local terms energy: -131.400356 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -42.607 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -611.646251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.646251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.841494 (E_RNA) where: Base-Base interactions energy: -446.342 where: short stacking energy: -172.884 Base-Backbone interact. energy: -0.000 local terms energy: -165.640081 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -598.620517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995484 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.005 local terms energy: -156.390222 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -595.029465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346291 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.007 local terms energy: -166.972253 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -599.001364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191021 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.042 local terms energy: -166.639106 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -580.012546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248519 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.008 local terms energy: -151.918561 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -598.287017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496466 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.001 local terms energy: -158.096961 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -576.582917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.800923 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.124 local terms energy: -141.813263 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -50.775 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: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -568.007844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.007844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442896 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.280 local terms energy: -149.367914 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.246 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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -546.414931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.414931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364505 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -155.832 Base-Backbone interact. energy: 0.438 local terms energy: -138.815616 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.950 (S_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: 332 Temperature: 1.350000 Total energy: -562.283218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390759 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.003 local terms energy: -138.079646 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -615.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.269573 (E_RNA) where: Base-Base interactions energy: -447.097 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.001 local terms energy: -168.172427 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -49.171 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -600.055040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254053 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.157 local terms energy: -161.902511 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -595.759825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853229 (E_RNA) where: Base-Base interactions energy: -436.008 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.157 local terms energy: -159.688722 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -586.112541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288448 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.001 local terms energy: -162.644920 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.537 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -591.046125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215135 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.122 local terms energy: -161.522639 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -48.854 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -558.256631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753664 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.600 local terms energy: -136.448447 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -576.274687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.274687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.372226 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -152.538879 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.334 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: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -563.256167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.256167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783855 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.008 local terms energy: -148.747890 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -575.495899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.495899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.627045 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.004 local terms energy: -151.546172 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -50.303 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -556.616439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972346 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.002 local terms energy: -130.195593 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -608.750682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906990 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.004 local terms energy: -164.908676 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -606.487984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.562365 (E_RNA) where: Base-Base interactions energy: -441.569 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.000 local terms energy: -164.992890 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.744 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -593.193775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.360941 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -173.126 Base-Backbone interact. energy: -0.002 local terms energy: -155.717709 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -603.995451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.995451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.329829 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.010 local terms energy: -166.037770 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -572.309561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598024 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.705 local terms energy: -141.940267 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.267 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -575.682702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020864 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.002 local terms energy: -148.997587 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -570.122953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202440 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.001 local terms energy: -144.759039 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -561.463189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926382 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.197 local terms energy: -147.709355 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -562.137715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.137715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897752 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.000 local terms energy: -155.912741 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.671 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -549.993843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430232 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.002 local terms energy: -136.235139 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -600.589472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.589472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969954 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.002 local terms energy: -160.024691 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -597.336001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752498 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.002 local terms energy: -161.630160 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.234 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -596.794967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005968 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.002 local terms energy: -158.125237 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -592.979612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.979612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.155191 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.049 local terms energy: -149.479718 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -48.602 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -587.776223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104024 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.032 local terms energy: -154.794013 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -50.120 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -584.136256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.547366 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.005 local terms energy: -145.831003 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -571.379741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500262 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.001 local terms energy: -154.592114 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -563.687247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.687247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843652 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.001 local terms energy: -143.370265 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -560.087682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.087682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809678 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.011 local terms energy: -151.030158 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.630 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -555.309657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.759670 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.003 local terms energy: -148.067340 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -600.168534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253950 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.001 local terms energy: -157.930990 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -609.511011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.659509 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.156 local terms energy: -169.024807 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -592.833583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028698 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.003 local terms energy: -162.141784 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -600.037184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241913 (E_RNA) where: Base-Base interactions energy: -443.151 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.001 local terms energy: -157.089528 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.058 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -586.054493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514862 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.008 local terms energy: -154.688988 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -51.581 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: 336 Temperature: 1.150000 Total energy: -576.583612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668215 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.018 local terms energy: -147.152153 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.675 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -573.274287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.274287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579543 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.003 local terms energy: -151.328214 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -567.789299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.071852 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.007 local terms energy: -155.430580 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -557.272021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734355 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.002 local terms energy: -139.247630 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -543.534530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.534530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972183 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.001 local terms energy: -141.763848 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -600.947960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.947960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244738 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.292 local terms energy: -161.125926 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -606.990777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.990777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207685 (E_RNA) where: Base-Base interactions energy: -448.293 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.001 local terms energy: -158.912950 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -592.306355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478263 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.008 local terms energy: -156.707779 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -589.665900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787961 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.043 local terms energy: -153.270435 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -584.816129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178110 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.001 local terms energy: -157.796098 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -49.933 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: 337 Temperature: 1.150000 Total energy: -569.993845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.341495 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.006 local terms energy: -140.948209 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -572.263947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.702218 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.001 local terms energy: -154.889119 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.988 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -567.373455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812175 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.051 local terms energy: -155.480571 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -563.961869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.961869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297407 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.003 local terms energy: -146.517786 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -551.354278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972777 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.444 local terms energy: -140.000790 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -47.616 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: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -607.986955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.986955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242265 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.001 local terms energy: -168.058311 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -49.231 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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -602.603111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896215 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.002 local terms energy: -163.697372 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -590.087175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358190 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.020 local terms energy: -157.533454 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -597.712573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.712573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.837621 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.002 local terms energy: -165.538662 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -49.885 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -589.385134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637700 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.042 local terms energy: -150.019790 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -579.633037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.833309 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.201 local terms energy: -152.421551 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.060 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: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -565.235612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.235612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730540 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.002 local terms energy: -141.607667 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -49.744 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -563.808998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.416791 (E_RNA) where: Base-Base interactions energy: -416.685 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.004 local terms energy: -147.728357 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -556.766610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.766610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.209558 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.001 local terms energy: -142.913720 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -571.853461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.404960 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -151.264542 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.319509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.414211 (E_RNA) where: Base-Base interactions energy: -448.036 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.001 local terms energy: -157.376597 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -599.828190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.828190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918878 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.002 local terms energy: -161.082760 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.091 (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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -596.336630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.336630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874371 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.849274 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -581.652589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928864 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.001 local terms energy: -157.697049 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -582.274866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501276 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.001 local terms energy: -159.319684 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -47.084 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -572.522763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.522763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864237 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.003 local terms energy: -145.927017 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.194 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -569.813265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.813265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.375645 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.002 local terms energy: -142.587784 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -49.284 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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -572.903924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125392 (E_RNA) where: Base-Base interactions energy: -428.563 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.005 local terms energy: -144.687747 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -570.509367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717041 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.004 local terms energy: -151.695988 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.115 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -555.313552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.507096 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.291 local terms energy: -140.296662 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -47.606 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: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -605.095611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.095611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297385 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.000 local terms energy: -164.893820 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -602.900094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.349479 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.001 local terms energy: -170.903431 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -52.055 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.208425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.589263 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.001 local terms energy: -162.225788 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.788 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: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -582.733779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.733779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947228 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.011 local terms energy: -164.584323 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.490 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -581.553320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840387 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.137 local terms energy: -157.717237 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.896857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412472 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.002 local terms energy: -145.828854 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -563.576616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720074 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.009 local terms energy: -136.650604 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -551.621038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198239 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.173 local terms energy: -139.839406 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -559.004874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024231 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.337 local terms energy: -146.028953 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.448 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -536.465667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.465667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929018 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.006 local terms energy: -128.978056 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.725424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.725424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032611 (E_RNA) where: Base-Base interactions energy: -440.560 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.015 local terms energy: -170.458489 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -52.145 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: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -608.229842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.301870 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.010 local terms energy: -168.253809 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.779413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070035 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.001 local terms energy: -167.917071 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -586.384024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817914 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.015 local terms energy: -154.183623 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899450 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.000 local terms energy: -147.899355 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.096 (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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -570.256216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333595 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.012 local terms energy: -140.205005 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -564.521885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.521885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947346 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.042 local terms energy: -142.481747 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -557.061330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.061330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.542721 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.000 local terms energy: -157.184685 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -536.878532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.878532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814459 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.005 local terms energy: -123.131268 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -542.519310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993061 (E_RNA) where: Base-Base interactions energy: -402.238 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.002 local terms energy: -140.752310 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -45.893 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -606.340679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.340679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545174 (E_RNA) where: Base-Base interactions energy: -445.808 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.000 local terms energy: -160.737049 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -606.782968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930053 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.003 local terms energy: -161.654257 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -596.521278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.521278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782421 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.001 local terms energy: -166.918132 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.006 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -592.699663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940571 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.001 local terms energy: -163.090020 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.840141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.157722 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.281 local terms energy: -157.545091 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -571.394594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.675087 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.004 local terms energy: -149.553773 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -565.176478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488177 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.022 local terms energy: -139.531396 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.444 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: 342 Temperature: 1.250000 Total energy: -558.667424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330657 (E_RNA) where: Base-Base interactions energy: -427.141 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.003 local terms energy: -132.218933 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -550.649215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.649215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499783 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.581 local terms energy: -142.449809 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -549.164803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.164803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223419 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.005 local terms energy: -139.564301 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.652 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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.857985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.857985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.071905 (E_RNA) where: Base-Base interactions energy: -442.337 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.045 local terms energy: -166.689805 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.690 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.270171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360602 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.004 local terms energy: -164.026326 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.254178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370075 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.000 local terms energy: -164.466071 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.823 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -589.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565467 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.000 local terms energy: -156.375723 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -580.861331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.861331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163276 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.001 local terms energy: -156.041970 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.009 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -573.573934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690821 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.692 local terms energy: -150.147694 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -570.236097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642234 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.023 local terms energy: -151.149732 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -549.073881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.073881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.386854 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.002 local terms energy: -132.322261 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -546.154818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.154818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.641572 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.042 local terms energy: -134.623028 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -557.406135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501324 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.002 local terms energy: -136.082719 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -599.507951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791381 (E_RNA) where: Base-Base interactions energy: -445.140 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.003 local terms energy: -154.648279 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -604.451928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609060 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.486 local terms energy: -167.884276 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.277 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -599.900268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263970 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.006 local terms energy: -160.184313 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -602.417755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441626 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.004 local terms energy: -164.380028 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -590.150188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412734 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.041 local terms energy: -155.804101 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -50.897 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.967317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.967317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335939 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.008 local terms energy: -142.833785 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -46.454 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -560.525466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678605 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.002 local terms energy: -130.171800 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -559.923065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.923065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100711 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.002 local terms energy: -141.222928 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.856 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -553.520933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.520933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.805721 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.044 local terms energy: -142.272539 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -550.605004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321322 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.001 local terms energy: -152.356467 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.617364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.772757 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.000 local terms energy: -164.602720 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -607.415340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586830 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.001 local terms energy: -165.655883 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -602.175895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.175895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438549 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.122 local terms energy: -157.853258 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -52.435 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -590.925592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.403911 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.591 local terms energy: -159.262892 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -588.885599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.511406 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.007 local terms energy: -152.715623 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -567.484844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967466 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.006 local terms energy: -146.682298 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -580.358897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025121 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.000 local terms energy: -152.420098 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -564.780434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.780434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095146 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.016 local terms energy: -155.170133 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.834 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -550.560246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.107662 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -160.762 Base-Backbone interact. energy: 0.209 local terms energy: -133.328172 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.962 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -547.687221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897803 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.003 local terms energy: -138.651553 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.509 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -595.772379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023277 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.043 local terms energy: -158.682914 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.797000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.797000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529192 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.000 local terms energy: -165.936575 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -594.341760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.341760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698941 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.007 local terms energy: -160.016568 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -585.573864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151326 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.280 local terms energy: -150.240915 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -588.382284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726578 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.001 local terms energy: -155.550586 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -573.780551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130404 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.001 local terms energy: -150.120901 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -574.613087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796591 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.001 local terms energy: -155.831121 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -574.594017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.979555 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.001 local terms energy: -156.448288 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -50.233 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: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -552.121901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651117 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.001 local terms energy: -145.723396 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -47.414 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -544.525986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.953653 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.012 local terms energy: -144.291528 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -48.699 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -596.712043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807859 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.003 local terms energy: -154.831180 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.402 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -603.726000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.726000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930171 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.078 local terms energy: -165.791468 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.843 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -598.625551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.625551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664238 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.005 local terms energy: -162.527509 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.064 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -584.971114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195040 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.005 local terms energy: -153.924928 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.336 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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.626985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.794538 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.002 local terms energy: -148.106450 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -577.876428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921474 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.001 local terms energy: -143.930097 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -50.308 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -577.810405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.999177 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.046 local terms energy: -148.649878 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -552.993791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.340397 (E_RNA) where: Base-Base interactions energy: -412.997 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.008 local terms energy: -140.335907 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -47.470 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -553.358824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.415547 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.001 local terms energy: -125.574339 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -50.727 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -558.580311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.708530 (E_RNA) where: Base-Base interactions energy: -414.736 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.002 local terms energy: -143.971278 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -619.375082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.375082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.544976 (E_RNA) where: Base-Base interactions energy: -450.893 where: short stacking energy: -179.061 Base-Backbone interact. energy: -0.000 local terms energy: -168.651120 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -591.287398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.485050 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.011 local terms energy: -156.981405 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -594.255112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.255112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.600557 (E_RNA) where: Base-Base interactions energy: -443.785 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.005 local terms energy: -150.810390 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.209 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -591.137781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216843 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.001 local terms energy: -153.114075 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -587.232835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573086 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.003 local terms energy: -149.435708 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.797 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -569.706129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002236 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.005 local terms energy: -156.227505 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -47.992 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -571.412125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.412125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523465 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.163 local terms energy: -147.321745 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -48.456 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -549.794636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.794636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352739 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.005 local terms energy: -132.541052 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -48.394 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: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -558.280802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943977 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.045 local terms energy: -149.669931 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -46.819 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -548.513641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.513641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117584 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.001 local terms energy: -134.522621 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -45.754 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.752447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908538 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.023 local terms energy: -162.540533 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -599.519467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778292 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -164.056890 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.708 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -601.310876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.310876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.564876 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.290 local terms energy: -152.439768 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -584.380841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.380841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619209 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.001 local terms energy: -153.905575 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.513 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: 349 Temperature: 1.100000 Total energy: -579.186339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398759 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.001 local terms energy: -148.817907 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -586.446356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026839 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.008 local terms energy: -159.426443 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -571.124884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.285919 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.003 local terms energy: -146.097803 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -49.861 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -558.016500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.534201 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -155.259 Base-Backbone interact. energy: 0.252 local terms energy: -149.279571 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -543.280652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.280652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.681916 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.439 local terms energy: -132.204722 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -552.355581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.537194 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.000 local terms energy: -127.333701 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -46.751 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: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.885958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.885958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.024560 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.006 local terms energy: -164.319226 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.538 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -604.528937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.528937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574057 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.020 local terms energy: -168.222731 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -592.824190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.970697 (E_RNA) where: Base-Base interactions energy: -436.937 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.042 local terms energy: -155.992219 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.415 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -587.880586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120460 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.003 local terms energy: -156.135000 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -585.750226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020654 (E_RNA) where: Base-Base interactions energy: -432.629 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.001 local terms energy: -153.390129 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -584.005100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260767 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.241 local terms energy: -154.444397 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -569.237313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.870184 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.005 local terms energy: -153.935639 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -558.490609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985282 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.001 local terms energy: -133.998968 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -549.607943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160575 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.283 local terms energy: -136.787967 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -551.497519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699969 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.001 local terms energy: -132.235080 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.983535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.171753 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.280 local terms energy: -165.239411 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.310 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -597.354323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.145321 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -174.476 Base-Backbone interact. energy: -0.041 local terms energy: -154.430227 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -598.465165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576490 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.123 local terms energy: -149.524990 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -585.343386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.400416 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -160.216 Base-Backbone interact. energy: 0.615 local terms energy: -169.000626 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -576.520605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.520605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811535 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.122 local terms energy: -149.580137 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -569.564791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.565235 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.048 local terms energy: -139.639749 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -49.249 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -573.631437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716395 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.029 local terms energy: -153.947079 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -49.773 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -560.160204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.160204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641308 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.014 local terms energy: -148.870997 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -556.409707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.409707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640240 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.000 local terms energy: -143.181065 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.885 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -546.446619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.446619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885363 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.011 local terms energy: -133.666755 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.714396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018807 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.002 local terms energy: -163.137360 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -49.235 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -608.289298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490522 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.008 local terms energy: -169.149543 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -593.612123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919858 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.001 local terms energy: -155.176485 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -50.175 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -591.736973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351660 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.007 local terms energy: -157.347516 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -560.251033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737405 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.056 local terms energy: -143.196354 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -47.664 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -572.138518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325736 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.013 local terms energy: -145.881231 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -572.252155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522448 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.591967 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -565.149804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603572 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.047 local terms energy: -147.375351 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -550.719063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.931506 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.003 local terms energy: -141.760940 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.903 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -537.079393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.079393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340059 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.001 local terms energy: -141.618939 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.609341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.734975 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.003 local terms energy: -165.663473 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -51.511 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -597.896324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202767 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.001 local terms energy: -163.262851 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -592.730038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000932 (E_RNA) where: Base-Base interactions energy: -433.771 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.000 local terms energy: -159.229312 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.782 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -585.149606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.149606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.412164 (E_RNA) where: Base-Base interactions energy: -432.355 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.002 local terms energy: -153.054937 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -560.248880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560228 (E_RNA) where: Base-Base interactions energy: -417.650 where: short stacking energy: -159.259 Base-Backbone interact. energy: 0.164 local terms energy: -143.074497 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -47.405 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: 353 Temperature: 1.150000 Total energy: -581.047855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346313 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.001 local terms energy: -156.171344 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -568.643453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900300 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -159.843 Base-Backbone interact. energy: 1.152 local terms energy: -149.489350 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -560.543587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.543587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.773403 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.000 local terms energy: -132.296882 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -47.256 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -552.232840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.685360 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.000 local terms energy: -139.056137 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -542.898025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.898025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.393171 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.158 local terms energy: -128.936561 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -45.798 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -605.865541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063755 (E_RNA) where: Base-Base interactions energy: -450.114 where: short stacking energy: -175.745 Base-Backbone interact. energy: -0.003 local terms energy: -158.254308 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -604.745561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065147 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.985848 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -593.188638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507319 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.004 local terms energy: -155.947584 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.715 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -589.767069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054090 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.239 local terms energy: -160.230118 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -52.318 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -590.772561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021983 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.004 local terms energy: -156.368747 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -558.951925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.216860 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -159.210 Base-Backbone interact. energy: 1.744 local terms energy: -138.269439 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -46.405 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -563.868787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049439 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.042 local terms energy: -140.683888 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -559.421125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.583568 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -160.161 Base-Backbone interact. energy: 2.868 local terms energy: -149.417870 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.702 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -558.328262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626411 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.001 local terms energy: -139.656976 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -540.384958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.384958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903429 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.582 local terms energy: -134.115758 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -614.227622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.227622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569244 (E_RNA) where: Base-Base interactions energy: -450.141 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.001 local terms energy: -165.877124 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -605.969229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.969229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.080359 (E_RNA) where: Base-Base interactions energy: -437.156 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -168.922941 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -592.830468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.054207 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.011 local terms energy: -157.459379 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -49.842 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -593.316232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924877 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.003 local terms energy: -157.572021 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.380442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.554589 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.002 local terms energy: -147.808090 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -578.911902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.435529 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.213 local terms energy: -144.478514 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -552.410441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.617495 (E_RNA) where: Base-Base interactions energy: -420.907 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.003 local terms energy: -131.707625 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -47.776 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -550.715630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199928 (E_RNA) where: Base-Base interactions energy: -402.182 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.003 local terms energy: -149.123693 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -538.133364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.133364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563914 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -143.888 Base-Backbone interact. energy: 3.380 local terms energy: -153.742385 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.087 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -529.487780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.802338 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.005 local terms energy: -137.859784 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -47.055 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -607.297363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621694 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.001 local terms energy: -168.474805 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -603.676999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790536 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.362 local terms energy: -161.963558 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -589.180586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355465 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.002 local terms energy: -148.728974 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -590.048697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.048697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201212 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.123 local terms energy: -161.449301 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -576.937264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.462771 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.003 local terms energy: -145.909108 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.958 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -578.616731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949688 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.047 local terms energy: -147.497151 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -564.660805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.660805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737328 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.042 local terms energy: -140.605338 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.093 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -552.444738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619156 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.002 local terms energy: -134.764339 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -532.492308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.492308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209161 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -158.311 Base-Backbone interact. energy: 1.723 local terms energy: -126.950011 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -545.319294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.535400 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.003 local terms energy: -134.106691 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -613.802197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.802197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.019086 (E_RNA) where: Base-Base interactions energy: -449.602 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.013 local terms energy: -167.541795 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -590.984646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276991 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.317 local terms energy: -149.774981 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -47.771 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: 357 Temperature: 1.000000 Total energy: -594.448387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.766166 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.030 local terms energy: -165.682114 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.678 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.869967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212593 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.000 local terms energy: -156.615876 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -583.699393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169243 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.001 local terms energy: -149.400339 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -47.956 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -566.544294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.544294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898282 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.013 local terms energy: -145.672304 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -571.398962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.550859 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.289 local terms energy: -153.088476 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.143 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -557.685917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.145872 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.577 local terms energy: -147.016882 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.546 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -534.515499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.515499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955218 (E_RNA) where: Base-Base interactions energy: -397.735 where: short stacking energy: -148.585 Base-Backbone interact. energy: -0.007 local terms energy: -137.213022 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.269 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -538.213531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.213531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863596 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.047 local terms energy: -133.484116 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.794 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: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -616.464965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.464965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.839631 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.029 local terms energy: -178.291700 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.375 (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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -597.985554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.213990 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.004 local terms energy: -159.328941 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -598.497690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661406 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.002 local terms energy: -167.336286 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -588.099928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525148 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -172.744 Base-Backbone interact. energy: -0.001 local terms energy: -150.282610 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.706 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -596.070519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277072 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.004 local terms energy: -157.003449 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -577.812493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260102 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.003 local terms energy: -149.942018 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -560.942185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.942185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376947 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.003 local terms energy: -138.638764 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.734 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -566.422215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.852430 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.001 local terms energy: -148.089900 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -550.597530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.597530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075747 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.020 local terms energy: -140.897501 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -538.314402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.314402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.574438 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.086 local terms energy: -133.507540 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -43.788 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -616.756886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.756886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.045828 (E_RNA) where: Base-Base interactions energy: -448.877 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.001 local terms energy: -168.565866 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -607.053653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.053653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188825 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.377513 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.477 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -595.555357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.676650 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.195 local terms energy: -162.504076 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -51.857 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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.853701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953628 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.002 local terms energy: -162.192663 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -585.257520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.257520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635930 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.003 local terms energy: -156.907685 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -52.543 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -575.882614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.882614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091829 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.001 local terms energy: -157.440796 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -568.967480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.967480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780433 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.123 local terms energy: -157.715420 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -551.027259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.027259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660229 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.005 local terms energy: -150.403686 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -46.366 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -541.929594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.463786 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.001 local terms energy: -129.787032 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -540.717709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.717709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.118809 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.009 local terms energy: -141.412861 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -613.627695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.627695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.769778 (E_RNA) where: Base-Base interactions energy: -443.862 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.001 local terms energy: -169.906900 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -599.334205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378998 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.076 local terms energy: -163.057347 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.501 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -590.558498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762492 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.001 local terms energy: -158.361133 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -587.692773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.692773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935870 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.004 local terms energy: -159.624768 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.061 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -578.866566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106750 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.016 local terms energy: -156.111042 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -575.796387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357971 (E_RNA) where: Base-Base interactions energy: -424.531 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.048 local terms energy: -151.779476 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -47.993 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -566.496750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879223 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.130 local terms energy: -148.622218 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.551 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: 360 Temperature: 1.250000 Total energy: -553.885268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075823 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.006 local terms energy: -141.771628 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.363 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -553.107515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.107515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724225 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.026 local terms energy: -153.558904 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -47.751 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -533.641882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526746 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.001 local terms energy: -133.490431 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -46.920 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -609.164517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.164517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.347648 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.003 local terms energy: -166.229661 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.469671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.469671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758411 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.697 local terms energy: -165.226325 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -600.496392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.496392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585545 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.001 local terms energy: -162.653768 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.157 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.113848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.527112 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.815 local terms energy: -147.900009 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -50.818 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -589.673911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.673911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146421 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.016 local terms energy: -158.774112 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.364 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -580.252364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576886 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.003 local terms energy: -156.046311 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -562.779069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949401 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.581 local terms energy: -141.394635 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -558.493123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840602 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.001 local terms energy: -144.371421 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.885 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -538.650796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120075 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.286 local terms energy: -140.733164 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -542.517600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.743519 (E_RNA) where: Base-Base interactions energy: -413.659 where: short stacking energy: -155.307 Base-Backbone interact. energy: 0.051 local terms energy: -129.134948 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -613.424629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.424629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.832097 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.001 local terms energy: -173.323551 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -609.214856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.214856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.542141 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.042 local terms energy: -173.077960 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.420 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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -597.768323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073043 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.003 local terms energy: -165.221294 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -591.442137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.442137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528342 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.873679 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.426 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -574.835939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.835939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215017 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.160 local terms energy: -149.084778 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -49.212 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -576.893119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.893119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384548 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.002 local terms energy: -151.507410 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -564.938933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290639 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.000 local terms energy: -146.251641 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.554 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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -551.652561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.652561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533364 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.001 local terms energy: -141.600875 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -545.048880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.474809 (E_RNA) where: Base-Base interactions energy: -403.751 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.019 local terms energy: -141.705554 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -47.646 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -530.302528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.302528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.625566 (E_RNA) where: Base-Base interactions energy: -394.908 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.204 local terms energy: -135.513140 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.659 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -612.013120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.129769 (E_RNA) where: Base-Base interactions energy: -444.437 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.001 local terms energy: -167.691497 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -608.041107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133425 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.001 local terms energy: -166.857961 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -52.433 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -608.289731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.491058 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -174.990 Base-Backbone interact. energy: -0.239 local terms energy: -162.809771 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.583 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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -589.214904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546768 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.000 local terms energy: -152.966488 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.412 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -582.774228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022681 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.002 local terms energy: -149.980916 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.243 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: 363 Temperature: 1.150000 Total energy: -585.026326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297330 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.001 local terms energy: -150.103652 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -564.130189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923254 (E_RNA) where: Base-Base interactions energy: -422.103 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.006 local terms energy: -142.814615 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.579597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.579597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.002054 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.593 local terms energy: -137.829397 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -545.561198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975428 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.076 local terms energy: -132.626388 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -50.020 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -543.866835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.476275 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.006 local terms energy: -140.646868 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -49.838 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -615.723730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.723730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.920678 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.088 local terms energy: -173.716840 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -51.709 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.811913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.811913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.923321 (E_RNA) where: Base-Base interactions energy: -441.631 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.001 local terms energy: -161.291566 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -588.544541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727699 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.004 local terms energy: -153.415934 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.345 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: 364 Temperature: 1.050000 Total energy: -595.509992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732869 (E_RNA) where: Base-Base interactions energy: -441.782 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.002 local terms energy: -153.948864 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -588.045284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208638 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.002 local terms energy: -161.239284 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.186 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -579.030942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582531 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.012 local terms energy: -148.544291 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -574.523488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578378 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.012 local terms energy: -142.521683 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.409 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -565.287302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.287302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.572207 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.001 local terms energy: -142.122726 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -556.012818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.012818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531804 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.003 local terms energy: -134.610390 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.662 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -540.069553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.069553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.856483 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.068 local terms energy: -143.884827 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -615.834422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.834422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.123944 (E_RNA) where: Base-Base interactions energy: -448.998 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.001 local terms energy: -167.124543 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -604.849038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.849038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040260 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.045 local terms energy: -164.616701 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -52.098 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.215493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.695253 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.003 local terms energy: -151.291403 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -592.851034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247626 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.005 local terms energy: -166.152698 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -585.275811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323561 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.002 local terms energy: -155.620364 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.734 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: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -578.450099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.862711 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.183 local terms energy: -155.796461 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -572.642970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684697 (E_RNA) where: Base-Base interactions energy: -426.147 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.291 local terms energy: -146.246631 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.339 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -564.795325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.795325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016451 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.003 local terms energy: -139.106894 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -49.391 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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -560.094564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.424560 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.621 local terms energy: -153.326272 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -542.029584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.029584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334012 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.016 local terms energy: -136.099442 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -616.831717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.831717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.043005 (E_RNA) where: Base-Base interactions energy: -443.316 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.213 local terms energy: -173.513525 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -51.241 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -603.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761050 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.032 local terms energy: -169.838923 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.358 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -598.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588844 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -172.804 Base-Backbone interact. energy: 0.875 local terms energy: -154.948072 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -591.765854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.032804 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.003 local terms energy: -165.204994 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -582.896642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137791 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.165 local terms energy: -153.977122 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.712 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -568.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231870 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.043 local terms energy: -147.771507 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -569.670899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.670899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930969 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.593 local terms energy: -151.692118 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -572.916927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446895 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.002 local terms energy: -153.457697 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -555.318535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.318535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.904448 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.170 local terms energy: -144.066503 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -551.317545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865308 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.491 local terms energy: -149.161824 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -606.144313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205936 (E_RNA) where: Base-Base interactions energy: -452.461 where: short stacking energy: -176.028 Base-Backbone interact. energy: -0.001 local terms energy: -153.743977 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.466 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -604.751213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.751213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.151056 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.003 local terms energy: -164.436082 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -52.398 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -597.416355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826832 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.002 local terms energy: -167.290390 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.402 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: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -598.256139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.256139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.314160 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.001 local terms energy: -156.799615 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -587.008886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268912 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.013 local terms energy: -160.579330 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -571.966450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750431 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.244 local terms energy: -160.019458 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -567.419007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.419007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580380 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.002 local terms energy: -139.896290 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -47.724 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: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -561.048539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.325095 (E_RNA) where: Base-Base interactions energy: -401.001 where: short stacking energy: -152.176 Base-Backbone interact. energy: 0.285 local terms energy: -160.608667 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -553.123441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627256 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.039 local terms energy: -143.827859 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.457 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -556.775123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159886 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.001 local terms energy: -148.759960 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -46.404 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -612.901412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.901412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.217071 (E_RNA) where: Base-Base interactions energy: -450.585 where: short stacking energy: -175.741 Base-Backbone interact. energy: -0.002 local terms energy: -162.629703 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -606.061641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.623158 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.003 local terms energy: -166.010120 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -52.383 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: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -604.292286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.532944 (E_RNA) where: Base-Base interactions energy: -442.055 where: short stacking energy: -170.839 Base-Backbone interact. energy: -0.001 local terms energy: -162.477789 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -600.675744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.675744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.728934 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.001700 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -47.903 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: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.069104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422501 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.042 local terms energy: -152.344136 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -575.539144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.994598 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.007 local terms energy: -153.498709 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -567.760312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995456 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.169 local terms energy: -144.192180 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -48.962 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -566.034684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.034684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839994 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.001 local terms energy: -150.875089 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -548.684173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.684173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159948 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.008 local terms energy: -139.690139 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -540.802787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.924136 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.001 local terms energy: -139.746636 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.577631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854084 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.003 local terms energy: -165.973145 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -605.839963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.839963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266581 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.001 local terms energy: -161.708580 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -594.789375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954321 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.002 local terms energy: -154.718549 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -592.368949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613182 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.003 local terms energy: -153.198030 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -581.077717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326723 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.290 local terms energy: -159.694297 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -578.458239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.763764 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.435 local terms energy: -154.034950 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -50.047 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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -578.969571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326025 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.001 local terms energy: -152.649232 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -553.813257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.813257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.039679 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.217 local terms energy: -131.042248 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -48.208 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -564.052848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.311568 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.279 local terms energy: -149.692458 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.891 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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -539.946076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.946076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.508285 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.158 local terms energy: -130.232487 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -615.688072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.688072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.803428 (E_RNA) where: Base-Base interactions energy: -448.321 where: short stacking energy: -172.610 Base-Backbone interact. energy: -0.000 local terms energy: -167.482561 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.735636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920766 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.003 local terms energy: -162.429823 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -594.657141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.657141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034499 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.762887 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.377 (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: 370 Temperature: 1.050000 Total energy: -591.658038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.745434 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.041 local terms energy: -160.092444 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.237085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673314 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.072 local terms energy: -152.746872 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -575.450633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213379 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.125 local terms energy: -138.036837 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -568.529285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161153 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.307 local terms energy: -148.969010 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.057 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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -548.991433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.991433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.708796 (E_RNA) where: Base-Base interactions energy: -404.224 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.168 local terms energy: -145.317232 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -45.569 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -545.316065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.316065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.819235 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.004 local terms energy: -146.457026 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -543.047251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.567700 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.598 local terms energy: -138.035583 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -615.853012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.853012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.948907 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.024 local terms energy: -170.404705 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -591.690353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053039 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.000 local terms energy: -155.871146 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -608.733959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.733959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867533 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.001 local terms energy: -166.098955 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -589.135729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449045 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.143041 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.476 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: 371 Temperature: 1.100000 Total energy: -580.199436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380011 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.010 local terms energy: -144.690570 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -49.588 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -573.543013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857120 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.002 local terms energy: -159.395231 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -48.776 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -575.480777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709952 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.006 local terms energy: -144.792420 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.831 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -557.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738235 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.085 local terms energy: -143.615978 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -547.523775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.523775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525533 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.003 local terms energy: -143.197949 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -540.685682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.269797 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.575 local terms energy: -129.995559 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -48.428 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: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -613.841220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.841220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.997709 (E_RNA) where: Base-Base interactions energy: -445.137 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.002 local terms energy: -168.859423 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -48.936 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: 372 Temperature: 0.950000 Total energy: -598.484742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666798 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.122 local terms energy: -158.410270 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -599.454600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557634 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.000 local terms energy: -160.806332 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.467 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -591.166276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.166276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.660624 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.000 local terms energy: -160.433581 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -589.929535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.929535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071870 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.002 local terms energy: -159.737592 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -570.850898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332491 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.001 local terms energy: -146.664829 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -48.746 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -568.665567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186517 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.000 local terms energy: -152.393961 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.562 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -569.708870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.063321 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.002 local terms energy: -154.672960 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -544.994397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.035391 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.021 local terms energy: -137.781037 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -46.507 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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -519.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.681280 (E_RNA) where: Base-Base interactions energy: -386.820 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.291 local terms energy: -133.571105 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -46.023 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -613.905977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.905977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.325556 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.001 local terms energy: -168.448514 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.787 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075485 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.009 local terms energy: -169.385909 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -52.246 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: 373 Temperature: 1.000000 Total energy: -594.428354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641805 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.002 local terms energy: -166.260450 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -594.546701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710577 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.000 local terms energy: -157.911037 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.001 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: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -588.363051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886817 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.001 local terms energy: -161.116639 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -573.506116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811910 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -153.137901 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -47.034 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -566.094823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338099 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.045 local terms energy: -145.166384 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.313 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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -551.424824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930597 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.047 local terms energy: -139.597372 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -561.814333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249425 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.001 local terms energy: -159.227208 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -525.019229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.019229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976081 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.175 local terms energy: -128.633592 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -606.932253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243723 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.001 local terms energy: -169.415068 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -606.856408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.037204 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.001 local terms energy: -165.804776 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -600.247593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.247593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.662814 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.003 local terms energy: -162.638046 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -52.273 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -588.315529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791395 (E_RNA) where: Base-Base interactions energy: -436.679 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.001 local terms energy: -152.111893 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -574.627346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998018 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.794446 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -580.586681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127925 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.002 local terms energy: -154.610850 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -50.312 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -571.330581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.330581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540242 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.003 local terms energy: -152.118231 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -566.497161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.497161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716472 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.011 local terms energy: -151.354407 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -552.346384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.057629 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -163.170 Base-Backbone interact. energy: 1.602 local terms energy: -131.188922 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -526.983568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.516020 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.003 local terms energy: -137.476474 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.881786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.881786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.988532 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.123 local terms energy: -162.250915 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -604.306165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411712 (E_RNA) where: Base-Base interactions energy: -436.356 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.002 local terms energy: -168.053903 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -596.042320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.042320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428971 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.001 local terms energy: -155.380811 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -593.835263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.167255 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.001 local terms energy: -153.251299 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.300 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -581.774455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918672 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.005 local terms energy: -155.690549 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -568.437765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572351 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.575 local terms energy: -155.001312 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.341 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -561.194149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.194149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300580 (E_RNA) where: Base-Base interactions energy: -407.077 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.081 local terms energy: -154.142246 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -561.339053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.339053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.768562 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.157 local terms energy: -140.518140 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -540.531293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.531293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208572 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.016 local terms energy: -137.366724 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -549.179213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.647459 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.002 local terms energy: -143.121695 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -43.930 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -610.092421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.092421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496755 (E_RNA) where: Base-Base interactions energy: -447.712 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.001 local terms energy: -162.784154 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -612.627153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.627153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.867003 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -174.964 Base-Backbone interact. energy: -0.157 local terms energy: -167.832499 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.700 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: 376 Temperature: 1.000000 Total energy: -609.926896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.926896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.193544 (E_RNA) where: Base-Base interactions energy: -451.145 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.001 local terms energy: -159.282834 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -588.670069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817078 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.001 local terms energy: -154.933907 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -589.049718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355629 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.212 local terms energy: -162.405148 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -51.470 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -578.973799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837857 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.004 local terms energy: -152.303390 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -578.227581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.608188 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.043 local terms energy: -154.295338 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -564.104882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.104882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425407 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.243 local terms energy: -151.626478 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -541.485198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900379 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.009 local terms energy: -134.913456 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -46.188 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -532.965257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.965257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.311652 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.012 local terms energy: -120.349200 where: bonds (distance) C4'-P energy: -5.870 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.296 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: 377 Temperature: 0.900000 Total energy: -604.924750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.924750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945425 (E_RNA) where: Base-Base interactions energy: -444.375 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.002 local terms energy: -160.568675 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.780106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.780106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965939 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.002 local terms energy: -164.298404 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.772 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -599.980099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.980099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115932 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.280 local terms energy: -166.208096 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.893 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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -597.353381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791293 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.000 local terms energy: -156.779181 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -586.118428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302507 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.004 local terms energy: -155.879823 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -50.203 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: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -568.867561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067373 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.294 local terms energy: -150.346499 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -52.294 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: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -568.705590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025147 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.122 local terms energy: -143.908150 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -568.184732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437111 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.001 local terms energy: -143.768611 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -547.442233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.442233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919796 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.579 local terms energy: -142.596808 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -525.596284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284784 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.239 local terms energy: -137.787457 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -46.185 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -621.665653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.665653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.710567 (E_RNA) where: Base-Base interactions energy: -451.753 where: short stacking energy: -174.347 Base-Backbone interact. energy: -0.000 local terms energy: -169.957467 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -602.368976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467366 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.122 local terms energy: -156.865095 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.223 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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -592.423744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.459202 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.557748 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.911 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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -585.994650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459291 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.001 local terms energy: -149.937065 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -573.004722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323652 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.005 local terms energy: -145.808835 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -577.858113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.858113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044857 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.001 local terms energy: -162.712846 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -571.363357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.691748 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.050 local terms energy: -147.338149 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -556.567940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749563 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.001 local terms energy: -149.791851 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -555.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.413147 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.014 local terms energy: -138.455358 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -47.713 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -550.659250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.908352 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.002 local terms energy: -132.741410 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -613.737780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.737780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.907030 (E_RNA) where: Base-Base interactions energy: -447.690 where: short stacking energy: -177.541 Base-Backbone interact. energy: -0.122 local terms energy: -166.094715 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.191098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319486 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -163.433870 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.079 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: 379 Temperature: 1.000000 Total energy: -592.485832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.485832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127064 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.001 local terms energy: -161.134013 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -51.082 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -584.594615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883638 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.582 local terms energy: -154.263562 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -565.556042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.018391 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.003 local terms energy: -145.607415 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -578.586665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.118281 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.287 local terms energy: -152.459922 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -582.308668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.567142 (E_RNA) where: Base-Base interactions energy: -436.395 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.001 local terms energy: -146.171037 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -568.643372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177903 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.002 local terms energy: -149.146636 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.335 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -541.464433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.464433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.923436 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.370 local terms energy: -148.415926 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -46.987 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -538.467614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.467614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.579132 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.008 local terms energy: -137.278658 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -48.394 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -611.715363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.715363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.841038 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.010 local terms energy: -170.928863 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -51.424 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -602.543887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.745202 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.002 local terms energy: -162.863005 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -595.909476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.122783 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.004 local terms energy: -158.532335 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.641 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: 380 Temperature: 1.050000 Total energy: -587.894557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304778 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.001 local terms energy: -155.610478 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -50.911 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -581.284177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561007 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.005 local terms energy: -159.783031 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -568.666763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.666763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875250 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -164.844 Base-Backbone interact. energy: 1.600 local terms energy: -144.315815 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -48.327 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -577.518465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577466 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.281 local terms energy: -149.525438 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -50.324 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -571.626360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799422 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.291 local terms energy: -140.866905 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -49.469 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: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -544.022173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.022173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.378573 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.008 local terms energy: -135.807620 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -545.185797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.185797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415269 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.244 local terms energy: -145.108318 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.920 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -610.155374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.155374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256528 (E_RNA) where: Base-Base interactions energy: -444.205 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.005 local terms energy: -166.046582 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -52.733 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: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -602.364812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.564962 (E_RNA) where: Base-Base interactions energy: -441.429 where: short stacking energy: -175.672 Base-Backbone interact. energy: -0.001 local terms energy: -161.450992 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -601.379729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869001 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.042 local terms energy: -168.001680 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -582.319180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.319180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785394 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.002 local terms energy: -159.683681 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -578.172181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.172181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.319170 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.001 local terms energy: -150.824292 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -585.436278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.436278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.981266 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.979833 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -49.976 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -572.053554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960252 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.009 local terms energy: -154.136709 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.989 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: 381 Temperature: 1.250000 Total energy: -550.684735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538500 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.003 local terms energy: -137.294201 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -564.174752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.478583 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.127 local terms energy: -147.126814 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -51.857 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -560.887049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748464 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.003 local terms energy: -139.901581 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -605.593173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.593173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803023 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.000 local terms energy: -167.106268 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -49.671 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -606.038072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.038072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185243 (E_RNA) where: Base-Base interactions energy: -449.390 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.239 local terms energy: -156.555642 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -592.361284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.463695 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.010 local terms energy: -156.476866 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -599.556659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891024 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.000 local terms energy: -168.842504 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -583.256287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.256287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.497179 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.002 local terms energy: -149.425202 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.277 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: 382 Temperature: 1.150000 Total energy: -580.299336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.665276 (E_RNA) where: Base-Base interactions energy: -428.433 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.001 local terms energy: -152.231812 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -555.428371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.428371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.231387 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.002 local terms energy: -142.047932 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -557.050448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.050448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306400 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.175 local terms energy: -146.084194 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -550.072528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.072528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435227 (E_RNA) where: Base-Base interactions energy: -404.812 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.049 local terms energy: -145.574483 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.755 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: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -557.004311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339269 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.580 local terms energy: -135.875012 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.586 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -611.485273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.485273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772613 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.000 local terms energy: -169.679758 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.219 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -607.312167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565561 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.004 local terms energy: -170.364120 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -585.013134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.013134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404049 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.122 local terms energy: -159.665363 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.694 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -587.191541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.191541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900366 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.005 local terms energy: -159.668455 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -52.108 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -588.890103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.890103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155713 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.002 local terms energy: -154.928331 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -565.889396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385732 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.160 local terms energy: -154.223885 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -577.971486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232552 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.002 local terms energy: -155.453900 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -557.055241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.399381 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.004 local terms energy: -137.069620 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.833 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -562.589377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137959 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.006 local terms energy: -151.645982 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.206 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: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -551.282027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858296 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.001 local terms energy: -142.601731 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -608.536702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.536702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.693387 (E_RNA) where: Base-Base interactions energy: -447.736 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.001 local terms energy: -160.955980 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.870 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: 384 Temperature: 0.950000 Total energy: -600.140473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.140473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.807264 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.280 local terms energy: -158.049254 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.171625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373600 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.240 local terms energy: -160.908948 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.779765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.933326 (E_RNA) where: Base-Base interactions energy: -435.999 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -153.933560 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.806 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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -579.386726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.386726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648302 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.006 local terms energy: -153.877708 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -580.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769424 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.000 local terms energy: -156.405689 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -561.862881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.862881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361553 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.004 local terms energy: -142.463587 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.201 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -564.344299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691686 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.001 local terms energy: -134.304137 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -565.965676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.965676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182639 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.239 local terms energy: -138.257787 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -548.620140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.292298 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.010 local terms energy: -127.491698 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -607.943741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.160819 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.002 local terms energy: -161.079564 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.447 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -600.796685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.877903 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.043 local terms energy: -165.838421 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.106 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: 385 Temperature: 1.000000 Total energy: -596.030033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399548 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.155 local terms energy: -165.005978 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -586.758319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908163 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.001 local terms energy: -154.148914 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -50.035 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -575.781968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175491 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.001 local terms energy: -146.363485 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -571.716381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302539 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.042 local terms energy: -153.910792 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -560.435775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839407 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.004 local terms energy: -139.467145 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.445 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -566.860060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289673 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.292 local terms energy: -146.461150 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -565.012748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.342424 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.241 local terms energy: -142.697883 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -550.060188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.454553 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.334 local terms energy: -133.904000 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.829604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261697 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.043 local terms energy: -163.938222 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.905 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -612.054751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.054751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.289515 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.122 local terms energy: -167.229955 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -50.624 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -596.279958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903696 (E_RNA) where: Base-Base interactions energy: -443.434 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.001 local terms energy: -153.468596 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -588.218521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727861 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.001 local terms energy: -157.375113 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -578.196457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601153 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.002 local terms energy: -145.921853 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -585.622374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.068515 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.011 local terms energy: -161.111854 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -563.337980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769095 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.454 local terms energy: -137.372216 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -554.505155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.505155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953127 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.291 local terms energy: -136.540168 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -51.311 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -557.576285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686138 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.189 local terms energy: -137.226545 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -546.030368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197183 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.010 local terms energy: -132.006830 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170676 (E_RNA) where: Base-Base interactions energy: -445.904 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.001 local terms energy: -163.265244 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -604.479111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.479111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.698810 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.000 local terms energy: -162.512776 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -595.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.058833 (E_RNA) where: Base-Base interactions energy: -437.760 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.013 local terms energy: -158.286341 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.945519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.945519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117553 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -160.747329 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.117 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -586.500217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691573 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.156 local terms energy: -151.702008 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -589.169555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.169555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427229 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.158 local terms energy: -155.388931 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -573.241612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513911 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.004 local terms energy: -148.712622 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -562.601943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050500 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.011 local terms energy: -145.240330 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.239 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -554.645643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.645643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654028 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.005 local terms energy: -146.856199 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.739 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -549.084151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.442824 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.016 local terms energy: -136.234224 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -606.074784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.190802 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.001 local terms energy: -160.051877 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -612.786481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.786481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.867935 (E_RNA) where: Base-Base interactions energy: -447.199 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.001 local terms energy: -165.667919 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.507 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: 388 Temperature: 1.000000 Total energy: -589.721541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.721541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298628 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.002 local terms energy: -152.841312 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.577 (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: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -587.602727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925782 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.001 local terms energy: -164.882242 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.924 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -588.103241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531656 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.000 local terms energy: -166.236856 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -47.602 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -568.434663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701062 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.253 local terms energy: -151.879941 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.483 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -572.209762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.392890 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -156.141283 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.178 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -572.305654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666805 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.000 local terms energy: -153.290662 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -49.526 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -559.235276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.235276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897915 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.031 local terms energy: -150.217462 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -51.591 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -533.258756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.258756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.992958 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.001 local terms energy: -129.416246 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -610.603119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.603119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689087 (E_RNA) where: Base-Base interactions energy: -447.310 where: short stacking energy: -176.960 Base-Backbone interact. energy: -0.000 local terms energy: -163.378903 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -48.787 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -604.724835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835661 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.006 local terms energy: -163.404808 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -589.736902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.874081 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.166 local terms energy: -154.518629 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -583.719661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820560 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.001 local terms energy: -156.993239 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -589.066101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.326168 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.001 local terms energy: -157.228529 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -586.027208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.282293 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.289 local terms energy: -154.617804 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -51.120 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: 389 Temperature: 1.200000 Total energy: -567.223873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861330 (E_RNA) where: Base-Base interactions energy: -419.871 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.005 local terms energy: -147.985532 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -50.603 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -562.035182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.035182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.228977 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.042 local terms energy: -142.687380 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.487 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -549.804585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.546592 (E_RNA) where: Base-Base interactions energy: -404.134 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.003 local terms energy: -146.409967 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -533.752660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.752660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.047717 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.004 local terms energy: -127.961978 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.387683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554442 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.003 local terms energy: -164.913827 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.323 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -608.506161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.506161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022012 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -178.690 Base-Backbone interact. energy: -0.004 local terms energy: -164.444477 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.680 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -598.551236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659854 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.000 local terms energy: -163.403616 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -592.545308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.672677 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.025 local terms energy: -158.891765 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -575.993946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198620 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.157 local terms energy: -149.873621 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.897 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -572.388978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.388978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738438 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.001 local terms energy: -149.946147 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -559.328747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.328747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835757 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.314 local terms energy: -145.842547 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -564.652176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.860560 (E_RNA) where: Base-Base interactions energy: -418.421 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.284 local terms energy: -146.155360 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.103 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: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -552.299418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.299418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.877045 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.167 local terms energy: -144.960607 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.515 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -542.308835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791844 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.291 local terms energy: -137.130823 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -609.889879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151186 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -175.808 Base-Backbone interact. energy: -0.000 local terms energy: -169.239212 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -607.953171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250517 (E_RNA) where: Base-Base interactions energy: -446.744 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.381 local terms energy: -161.125383 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -51.931 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -597.068389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.286378 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.001 local terms energy: -161.005987 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.744073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.744073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110501 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.003 local terms energy: -158.762540 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -584.273866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572634 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -164.774 Base-Backbone interact. energy: 0.033 local terms energy: -159.899975 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.707 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -582.588965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.588965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.113937 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.687 local terms energy: -152.010981 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -570.520027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.872626 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.593 local terms energy: -150.001637 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -48.407 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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -564.441222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.441222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641332 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.003 local terms energy: -141.021842 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -48.379 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: 391 Temperature: 1.300000 Total energy: -551.451958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.451958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839978 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.176 local terms energy: -139.540128 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -47.382 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -533.141942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.416158 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.126 local terms energy: -126.513042 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -607.498502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949413 (E_RNA) where: Base-Base interactions energy: -452.769 where: short stacking energy: -177.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.179270 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.234 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -599.386735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.386735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.727304 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.266004 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.351 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: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -595.919894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.919894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128165 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.999163 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.058 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -594.098305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.098305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359765 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.211 local terms energy: -162.753394 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -583.503843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.630411 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.290 local terms energy: -148.866957 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.258 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -574.701645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.919205 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.013 local terms energy: -148.796686 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -554.499160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.499160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618553 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.001 local terms energy: -138.024723 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -45.053 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -553.551914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.070072 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.021 local terms energy: -138.961504 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -551.016336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465144 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.496 local terms energy: -146.668938 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -543.788196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.788196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.202101 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.001 local terms energy: -127.866852 where: bonds (distance) C4'-P energy: -8.774 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -47.230 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -604.304175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.304175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431279 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.002 local terms energy: -162.935241 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.071 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: 393 Temperature: 0.950000 Total energy: -606.447155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.447155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751788 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -168.243765 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -600.630517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.305277 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.000 local terms energy: -169.591140 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -52.263 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: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -588.256595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653714 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.007 local terms energy: -154.161413 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -585.176085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357071 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.001 local terms energy: -155.399810 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.709 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -567.367518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.936144 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.042 local terms energy: -158.917632 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -570.737329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.900313 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.003 local terms energy: -145.752654 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -567.242729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941547 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.241 local terms energy: -150.457653 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -49.195 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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -557.853632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217019 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.242 local terms energy: -144.646947 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -542.085674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.085674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.421733 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.005 local terms energy: -138.803353 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -45.952 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -615.632404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.632404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821746 (E_RNA) where: Base-Base interactions energy: -449.145 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.001 local terms energy: -166.675783 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -600.581174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.581174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.741091 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.000 local terms energy: -162.472953 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -601.425161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792154 (E_RNA) where: Base-Base interactions energy: -436.892 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.003 local terms energy: -164.897041 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -52.080 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: 394 Temperature: 1.050000 Total energy: -599.684592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974055 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.004 local terms energy: -161.662025 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -586.141705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201394 (E_RNA) where: Base-Base interactions energy: -427.601 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.001 local terms energy: -158.599204 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -580.462590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.661558 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.241 local terms energy: -158.304127 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.752 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -572.007050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101522 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -163.954 Base-Backbone interact. energy: 1.045 local terms energy: -147.715337 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.174 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -557.823151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.407786 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -136.970417 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -554.079696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.685737 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.002 local terms energy: -146.730427 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -531.190082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.190082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666836 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -152.445 Base-Backbone interact. energy: 0.465 local terms energy: -121.578361 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.852532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926699 (E_RNA) where: Base-Base interactions energy: -452.001 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.001 local terms energy: -155.924590 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.464 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -609.563588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.563588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.855343 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.238 local terms energy: -175.952181 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -601.301573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.301573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.542986 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.124 local terms energy: -160.589458 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.371 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: 395 Temperature: 1.050000 Total energy: -594.282158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542743 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.003 local terms energy: -166.820987 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -585.670525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818939 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.004 local terms energy: -148.479076 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -578.333879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.333879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617367 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.001 local terms energy: -154.344816 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -567.629396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054973 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.059 local terms energy: -145.771648 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -557.960311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.294572 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.239 local terms energy: -141.892397 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -552.438951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.438951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499019 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.001 local terms energy: -141.577257 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -47.949 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -539.607068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829684 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -145.131 Base-Backbone interact. energy: 0.197 local terms energy: -134.329569 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -45.555 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -616.292002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.292002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.615735 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.279 local terms energy: -171.279145 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -612.384525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.384525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503429 (E_RNA) where: Base-Base interactions energy: -450.141 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.001 local terms energy: -162.360943 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.589 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: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -597.002696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.231873 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.003 local terms energy: -156.590554 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -585.134331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593313 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.132135 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -584.480019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.480019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707247 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.001 local terms energy: -153.343948 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -568.463249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.463249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700876 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.583 local terms energy: -153.030007 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -557.384224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629475 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.002 local terms energy: -134.061780 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -563.923888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.923888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258175 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -161.156 Base-Backbone interact. energy: 0.541 local terms energy: -145.567835 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -560.734209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284975 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.007 local terms energy: -145.015815 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -536.337098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843672 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.174 local terms energy: -128.661282 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -46.541 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -606.308512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.512823 (E_RNA) where: Base-Base interactions energy: -443.406 where: short stacking energy: -179.798 Base-Backbone interact. energy: -0.006 local terms energy: -163.100606 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -604.639020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.639020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786910 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.001 local terms energy: -160.810288 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -599.753252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.753252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.130419 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.001 local terms energy: -163.406069 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -585.259929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.176304 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.001 local terms energy: -157.374904 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.916 (S_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: 397 Temperature: 1.100000 Total energy: -585.867725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952391 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.477 local terms energy: -150.848492 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -49.424 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -575.932644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.932644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173245 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.123 local terms energy: -147.816070 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -560.509047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847054 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.012 local terms energy: -146.546397 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -48.395 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: 397 Temperature: 1.250000 Total energy: -560.673486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.005316 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.175 local terms energy: -147.520009 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.154 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -557.898676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.898676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073759 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.002 local terms energy: -140.694160 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -51.330 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -559.721575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.721575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346021 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.003 local terms energy: -146.532522 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -48.219 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -605.468483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.468483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785548 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.001 local terms energy: -164.773316 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -52.691 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: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -598.194835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491548 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.001 local terms energy: -159.551181 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -48.970 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -590.868782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.868782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.452972 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.001 local terms energy: -158.485790 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.170 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -592.814741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199193 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.004 local terms energy: -160.380873 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.914 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -583.066196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.066196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564615 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.001 local terms energy: -156.048503 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -572.864883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422396 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.335 local terms energy: -151.128242 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -572.907042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263201 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.004 local terms energy: -147.164761 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.597 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -564.645100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.850311 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.007 local terms energy: -143.164354 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -49.804 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -554.119717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493998 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.003 local terms energy: -153.862772 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -540.774294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.774294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.545257 (E_RNA) where: Base-Base interactions energy: -397.536 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.013 local terms energy: -144.120831 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.049006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190813 (E_RNA) where: Base-Base interactions energy: -445.138 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.001 local terms energy: -164.051426 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.337960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557307 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -157.317567 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.969 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -597.503249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.503249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690860 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.041 local terms energy: -162.310901 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.706 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -591.514059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.514059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974824 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -155.447279 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.907914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599156 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.042 local terms energy: -153.187078 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -589.696854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.696854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845470 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.001 local terms energy: -160.796643 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.479 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: 399 Temperature: 1.200000 Total energy: -559.397709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.397709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.862855 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.016 local terms energy: -142.564961 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -47.421 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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -561.721236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291499 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.004 local terms energy: -143.836967 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -561.413325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620227 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -158.240 Base-Backbone interact. energy: 0.808 local terms energy: -152.295080 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.223 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -545.503041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.503041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.057230 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -154.533 Base-Backbone interact. energy: 0.029 local terms energy: -137.787097 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.318 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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -612.599741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.599741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.714394 (E_RNA) where: Base-Base interactions energy: -454.210 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.002 local terms energy: -158.502950 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -596.382759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686413 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.004 local terms energy: -154.594284 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -602.627924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.627924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.817914 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.003 local terms energy: -161.238751 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -598.214066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.214066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329104 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.001 local terms energy: -160.657109 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -580.324885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472421 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.002 local terms energy: -147.540174 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -51.623 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: 400 Temperature: 1.150000 Total energy: -579.498148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738257 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -165.238 Base-Backbone interact. energy: 2.783 local terms energy: -146.871799 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -48.635 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -573.962065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023517 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.001 local terms energy: -152.399850 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.634 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -557.604593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503299 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.166 local terms energy: -145.731825 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -538.052988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.052988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529944 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.006 local terms energy: -134.390833 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -49.637 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -553.616963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.197855 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.123 local terms energy: -151.169268 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.291382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.291382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.471777 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.284 local terms energy: -166.417316 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -603.934281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109453 (E_RNA) where: Base-Base interactions energy: -445.190 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.001 local terms energy: -158.918772 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -595.667535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.225176 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.122 local terms energy: -165.109873 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -50.334 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.953402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.322310 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.000 local terms energy: -164.345181 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -585.129433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500099 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.000 local terms energy: -159.482723 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -580.238447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.238447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509689 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.006 local terms energy: -161.942104 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -570.775539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126824 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.001 local terms energy: -150.838654 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -46.084 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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -566.638260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865992 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.046 local terms energy: -148.542782 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -49.540 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -546.867218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.278172 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.059 local terms energy: -142.756439 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -541.369155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.369155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796605 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.009 local terms energy: -137.812734 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -611.518867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.518867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.656400 (E_RNA) where: Base-Base interactions energy: -447.877 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.015804 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -604.547303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.875347 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.003 local terms energy: -162.681364 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -51.880 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: 402 Temperature: 1.000000 Total energy: -597.818277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226993 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.004 local terms energy: -157.099026 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.909772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026292 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -168.292 Base-Backbone interact. energy: 0.597 local terms energy: -157.111595 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.312 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -588.040488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.040488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481888 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -156.380586 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -577.337291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.337291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.955343 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.159 local terms energy: -156.542746 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -573.095558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356564 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.001 local terms energy: -139.001273 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -552.640711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.640711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868934 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.170 local terms energy: -152.189900 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.891 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -551.198228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.198228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835743 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.016 local terms energy: -149.589859 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -568.343581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.715803 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.001 local terms energy: -150.819462 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -611.860118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.860118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318932 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.001 local terms energy: -169.333102 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -601.420196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608442 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.002 local terms energy: -169.154195 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -589.325831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508339 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.001 local terms energy: -156.574583 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -594.296821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.388330 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.001 local terms energy: -164.470400 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -589.735124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.735124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.745485 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.005 local terms energy: -153.845552 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.896128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.159297 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.002 local terms energy: -149.523154 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -583.787855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057042 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.000 local terms energy: -163.734623 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.639 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -563.060239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.060239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404139 (E_RNA) where: Base-Base interactions energy: -415.742 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.001 local terms energy: -147.661217 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.599 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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -544.767545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.767545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.104234 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -159.350 Base-Backbone interact. energy: 2.874 local terms energy: -141.346289 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -548.264916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479810 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.010 local terms energy: -138.796872 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -605.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.509261 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.002 local terms energy: -163.601980 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -600.371528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.371528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.571663 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.001 local terms energy: -162.407869 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.978105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.588970 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.003 local terms energy: -160.968016 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -52.297 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -583.526312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954320 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.451 local terms energy: -156.439273 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -584.039581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.301849 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.009 local terms energy: -154.227876 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -576.785981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.785981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080586 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.048 local terms energy: -154.075782 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.861443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.861443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003638 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.589 local terms energy: -142.484715 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -575.948810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.183504 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.018 local terms energy: -149.251893 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -45.645 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -546.339055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.613859 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.001 local terms energy: -145.198715 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.089 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -551.712689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.712689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943484 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.002 local terms energy: -136.462286 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -46.301 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -615.920542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.920542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017425 (E_RNA) where: Base-Base interactions energy: -448.838 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.197 local terms energy: -166.981889 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -51.581 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: 405 Temperature: 0.950000 Total energy: -602.608548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990146 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.280 local terms energy: -163.342058 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -599.080742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.080742 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.002 local terms energy: -165.178637 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -587.708241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158412 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.126 local terms energy: -158.906618 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.691840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884730 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.002 local terms energy: -147.161931 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -584.357583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.357583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777989 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.011 local terms energy: -155.569646 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.629 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: 405 Temperature: 1.200000 Total energy: -577.618041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.170237 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.049 local terms energy: -159.899609 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.564 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: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -565.176471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.699279 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.002 local terms energy: -143.957833 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -561.402709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031102 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.011 local terms energy: -147.233123 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -556.998975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836688 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.001 local terms energy: -151.138657 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -607.931447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.364771 (E_RNA) where: Base-Base interactions energy: -437.062 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.001 local terms energy: -171.302144 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -600.809591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001619 (E_RNA) where: Base-Base interactions energy: -444.842 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.000 local terms energy: -156.159151 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -596.173545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611655 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.043 local terms energy: -164.242023 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.605 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -593.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140634 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.166 local terms energy: -163.066694 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -593.499407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826685 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.002 local terms energy: -162.112173 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -569.353367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548396 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.414 local terms energy: -148.202114 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -574.934716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016407 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.002 local terms energy: -150.860459 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -557.100575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428369 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.318 local terms energy: -142.631328 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -47.021 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -554.608764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.204417 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.001 local terms energy: -142.470417 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -548.469200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.825268 (E_RNA) where: Base-Base interactions energy: -411.544 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.002 local terms energy: -137.513952 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.356 (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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -604.300530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.300530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509488 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.006 local terms energy: -163.587033 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.271 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: 407 Temperature: 0.950000 Total energy: -608.772714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.903640 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.004 local terms energy: -163.926524 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -600.405085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746846 (E_RNA) where: Base-Base interactions energy: -433.368 where: short stacking energy: -171.434 Base-Backbone interact. energy: -0.024 local terms energy: -167.354619 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -581.550551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.979945 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.051 local terms energy: -149.069226 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.458 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -580.644405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922685 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.000 local terms energy: -151.678981 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -574.317955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350802 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.003 local terms energy: -148.972853 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -47.530 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -564.743947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170917 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.015 local terms energy: -145.429850 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -559.898173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142011 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.003 local terms energy: -137.683214 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -560.808530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.256885 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.023 local terms energy: -140.025310 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -49.105 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -538.171837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.171837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.422114 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.007 local terms energy: -120.946544 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -598.964787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498350 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -172.531 Base-Backbone interact. energy: -0.005 local terms energy: -161.158959 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -601.859013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964761 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.217 local terms energy: -166.115880 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -591.766241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.766241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059378 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.043 local terms energy: -153.518398 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -589.201106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512874 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.239 local terms energy: -157.108662 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -592.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951942 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.044 local terms energy: -157.512324 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -52.350 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -573.819336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.819336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.134353 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.002 local terms energy: -155.045250 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -578.209195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272410 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.002 local terms energy: -148.840670 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.301 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: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -564.289513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.289513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451045 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.019 local terms energy: -147.863459 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.047 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -558.082128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.082128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.339254 (E_RNA) where: Base-Base interactions energy: -406.597 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.290 local terms energy: -151.451795 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -49.097 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -527.905296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.905296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996361 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.001 local terms energy: -123.690508 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -47.469 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.010804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355075 (E_RNA) where: Base-Base interactions energy: -437.288 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.002 local terms energy: -170.064303 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -602.716287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997080 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.001 local terms energy: -167.444960 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -599.002938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.002938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440252 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.000 local terms energy: -160.357408 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.200 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -583.973840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122363 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.002 local terms energy: -152.131923 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -583.061571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289374 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.001 local terms energy: -157.465554 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.117 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -570.093574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.093574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302609 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.002 local terms energy: -139.355573 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -578.430432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.107484 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -160.281 Base-Backbone interact. energy: 0.273 local terms energy: -151.791507 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -559.582259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.949573 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.291 local terms energy: -142.094352 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.588 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -557.534698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849170 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.002 local terms energy: -146.339909 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -47.519 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -540.899337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.899337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.793285 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.022 local terms energy: -137.892903 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -602.194727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.616301 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.002 local terms energy: -172.566676 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.821841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.821841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331211 (E_RNA) where: Base-Base interactions energy: -445.919 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.003 local terms energy: -159.409102 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.751 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -604.539010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691108 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.001 local terms energy: -165.920015 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -591.707903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.822716 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.001 local terms energy: -158.117910 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.142 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -586.242201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.242201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495907 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.002 local terms energy: -157.190964 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -575.655167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874578 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.004 local terms energy: -153.234468 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -581.665116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.665116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847332 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.001 local terms energy: -151.453690 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -51.308 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -552.336953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076705 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.002 local terms energy: -138.700247 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -556.837634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.438111 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.039 local terms energy: -142.232992 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -536.270509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.270509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049409 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.004 local terms energy: -135.565433 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -45.057 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: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.914009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149907 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.041 local terms energy: -170.722312 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -605.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.936928 (E_RNA) where: Base-Base interactions energy: -441.569 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.002 local terms energy: -164.366353 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.188903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.188903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490605 (E_RNA) where: Base-Base interactions energy: -442.419 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.000 local terms energy: -155.071751 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -587.836895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.084756 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.009 local terms energy: -159.442898 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.162603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846953 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.239 local terms energy: -156.725474 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -580.520686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.520686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689691 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.006 local terms energy: -155.662418 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.368 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -572.210700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282976 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.001 local terms energy: -144.286232 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.663 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -556.821726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.036567 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.002 local terms energy: -140.678967 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -556.482933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.482933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539487 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.003 local terms energy: -138.753860 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -47.964 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: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -544.991712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.991712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451174 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.004 local terms energy: -150.628696 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -48.575 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -606.129373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.129373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.254897 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -174.964 Base-Backbone interact. energy: -0.002 local terms energy: -163.202123 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -605.482934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.547739 (E_RNA) where: Base-Base interactions energy: -440.071 where: short stacking energy: -173.975 Base-Backbone interact. energy: -0.165 local terms energy: -165.311608 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -51.123 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: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.616124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.091391 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.093 local terms energy: -158.219731 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -582.752247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.752247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149457 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.002 local terms energy: -150.595047 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -584.644100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932503 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.003 local terms energy: -160.122347 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -573.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.868896 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.003 local terms energy: -141.245063 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.935 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -582.727131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900830 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.039 local terms energy: -146.860707 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -556.147497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371726 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.004 local terms energy: -140.104694 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -541.839477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071679 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.020 local terms energy: -128.558177 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -47.219 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: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -548.811257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.811257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937868 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.004 local terms energy: -130.909690 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.048020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.048020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.136549 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.001 local terms energy: -166.708384 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.847 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: 413 Temperature: 0.950000 Total energy: -595.140282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.140282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290834 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -158.982181 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -582.478707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631897 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.246 local terms energy: -153.598613 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.474 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -594.152884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.152884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275580 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.034 local terms energy: -161.247159 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -50.911 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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -587.377507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627690 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.000 local terms energy: -160.113137 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -580.391455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631978 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.003 local terms energy: -153.331675 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.875 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -558.080918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.080918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452378 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.004 local terms energy: -139.335282 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -46.440 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -555.124387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.124387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291222 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.001 local terms energy: -142.704486 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -567.591054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.092522 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.001 local terms energy: -142.622575 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -553.895398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.093739 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.217 local terms energy: -140.036801 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -46.485 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: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -608.272243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474534 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.043 local terms energy: -164.995330 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.586222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.586222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704135 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.394 local terms energy: -162.627651 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.651941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940414 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.130 local terms energy: -167.585094 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -51.183 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: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -590.704523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.704523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.853606 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.012 local terms energy: -162.021126 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.871 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -588.296472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785125 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.009 local terms energy: -161.724579 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.225 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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -573.144890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.144890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.304364 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.000 local terms energy: -146.917244 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -565.872894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.062108 (E_RNA) where: Base-Base interactions energy: -430.216 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.004 local terms energy: -136.455283 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -555.286401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.286401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.515899 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.002 local terms energy: -147.009561 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -550.945174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119700 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.002 local terms energy: -129.354114 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.931 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -550.531155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695578 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.003 local terms energy: -130.767542 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -612.352090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.352090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.482432 (E_RNA) where: Base-Base interactions energy: -445.311 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.156 local terms energy: -167.014856 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -606.532911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.532911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.960873 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.002 local terms energy: -165.912634 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -588.430585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.430585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.717490 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.009 local terms energy: -166.402392 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -593.828880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158227 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.004 local terms energy: -156.651668 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -588.629792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.629792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841903 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.006 local terms energy: -161.306242 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -579.032388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422604 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.005 local terms energy: -160.456320 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -560.838522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967928 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.008 local terms energy: -143.093679 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -576.939061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050241 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.071 local terms energy: -153.925362 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.643 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -552.138729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.138729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.777594 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.293 local terms energy: -139.997454 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -556.563616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.977922 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.413 local terms energy: -147.138999 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -48.845 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -605.694491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.694491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236679 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.004 local terms energy: -169.047103 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -598.994082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392195 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.000 local terms energy: -158.461656 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.836245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427680 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.156 local terms energy: -156.545103 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -576.704915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.704915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149412 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.017 local terms energy: -164.064438 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -584.542649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.542649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710561 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.240 local terms energy: -147.055467 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -51.048 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -574.371469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969210 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.005 local terms energy: -154.960926 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -575.229292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.641036 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.011 local terms energy: -150.576544 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -570.483408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.483408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591629 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.007 local terms energy: -156.416629 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -556.448380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954801 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.003 local terms energy: -144.721999 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -557.137688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420101 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.001 local terms energy: -147.951089 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -50.902 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -601.344398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605301 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.001 local terms energy: -160.134637 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -599.311009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.311009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404910 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.000 local terms energy: -166.562268 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -599.384955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.384955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.642605 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.381918 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -578.267691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.267691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.509570 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.159 local terms energy: -155.484859 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -582.541036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.541036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703655 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -161.724195 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.897605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.897605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130560 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.001 local terms energy: -153.112249 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -571.442481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.442481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860538 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.002 local terms energy: -151.696365 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -557.682735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.889200 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.002 local terms energy: -137.817466 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -556.624524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816414 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.001 local terms energy: -149.596359 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -555.194592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399634 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.003 local terms energy: -145.299912 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.705 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.754586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.754586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949050 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.001 local terms energy: -171.919129 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -611.166562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.266636 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.001 local terms energy: -170.049211 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.100 (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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -601.544873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.544873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637651 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.000 local terms energy: -164.717705 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -584.353123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810328 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.000 local terms energy: -156.676874 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -581.847052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.847052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167356 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.012 local terms energy: -153.046320 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -574.960889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262473 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.175 local terms energy: -144.817712 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.686 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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -553.538680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.538680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895669 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.004 local terms energy: -136.737643 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -567.320175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.765626 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.002 local terms energy: -141.635363 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -545.883439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.598582 (E_RNA) where: Base-Base interactions energy: -394.885 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.702 local terms energy: -151.011902 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -543.496557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.764199 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.218 local terms energy: -135.009264 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.858 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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -612.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.053658 (E_RNA) where: Base-Base interactions energy: -443.534 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.001 local terms energy: -169.518714 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -601.918881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.918881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066300 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.003 local terms energy: -166.203293 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -596.717478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.717478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.941259 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.722 local terms energy: -166.546748 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.546 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -591.425837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.754493 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.280 local terms energy: -161.620150 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.364497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.789810 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.239 local terms energy: -160.007121 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -578.673999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.673999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.010913 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.592 local terms energy: -147.179246 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -574.048856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596143 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.047 local terms energy: -154.272015 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -573.582247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948004 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.042 local terms energy: -154.206148 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.214 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -567.354128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727804 (E_RNA) where: Base-Base interactions energy: -419.777 where: short stacking energy: -159.884 Base-Backbone interact. energy: 0.644 local terms energy: -148.595269 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -560.893449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199013 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.001 local terms energy: -135.458583 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -604.835428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997410 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.512046 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -607.596393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.596393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797234 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.413 local terms energy: -161.812762 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -594.388457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573662 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.002 local terms energy: -168.852989 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -52.201 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: 420 Temperature: 1.050000 Total energy: -589.389498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542771 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.122 local terms energy: -155.500434 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -591.317884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615460 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.005 local terms energy: -155.366611 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -571.949393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.949393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363075 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.001 local terms energy: -150.445853 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -571.595291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847132 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.241 local terms energy: -149.409335 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -554.325245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.034185 (E_RNA) where: Base-Base interactions energy: -409.341 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.228 local terms energy: -146.351574 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -539.272252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.272252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662182 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.013 local terms energy: -139.195577 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -551.540305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.540305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.815898 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.000 local terms energy: -145.916485 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.135186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355843 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.003 local terms energy: -165.222659 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -594.448741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761200 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.197 local terms energy: -159.148912 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.504288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.504288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.600457 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.932160 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.720 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -593.880581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201231 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.007 local terms energy: -164.125125 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.236 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: 421 Temperature: 1.100000 Total energy: -580.808052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066484 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.690538 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.288 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -573.057808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263569 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.001 local terms energy: -150.531900 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.740 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -562.300911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.697160 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.024 local terms energy: -139.093815 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.425 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -549.203069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.203069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489214 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.001 local terms energy: -134.958048 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -560.712449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.712449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183629 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.002 local terms energy: -143.242271 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -547.374109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602508 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.022 local terms energy: -134.776293 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.171 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: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -604.995736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237800 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.122 local terms energy: -164.319742 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -597.819268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897015 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.200 local terms energy: -159.863249 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.205 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: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -597.052841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303542 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.002 local terms energy: -160.822567 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.908 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: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -582.377902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.509915 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.027 local terms energy: -150.673887 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -582.259954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379395 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.048 local terms energy: -161.054182 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -570.037494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.037494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626761 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -149.996630 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -559.006464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.500532 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.122 local terms energy: -157.170559 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -568.389062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.167857 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -150.359434 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -575.865475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.865475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.324433 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.006 local terms energy: -147.300072 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -51.321 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -551.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.796668 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.091 local terms energy: -139.812235 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.657 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -599.953736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194801 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.123 local terms energy: -163.780669 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -594.376002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508286 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.041 local terms energy: -162.145654 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.163702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406821 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.005 local terms energy: -158.774500 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.735 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -600.138955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303214 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.002 local terms energy: -162.775086 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.413 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -574.282912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.429550 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.004 local terms energy: -146.078175 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -568.836508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.836508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314210 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.045 local terms energy: -153.827354 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -563.837609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021196 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.016 local terms energy: -144.245519 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -564.987397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242936 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.005 local terms energy: -146.122131 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -555.511448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.940471 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.016 local terms energy: -144.529149 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -555.882892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284110 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.001 local terms energy: -139.796532 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 1.401 (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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -601.384259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455729 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.002 local terms energy: -159.093098 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -605.282334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.425377 (E_RNA) where: Base-Base interactions energy: -443.736 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.688426 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.798 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: 424 Temperature: 1.000000 Total energy: -602.184317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.184317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.366330 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.164 local terms energy: -162.756404 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -591.545219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759657 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.001 local terms energy: -154.804477 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.015 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: 424 Temperature: 1.100000 Total energy: -578.385746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.385746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746284 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.169 local terms energy: -142.206942 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -566.277226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.277226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233990 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.012 local terms energy: -147.934454 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -565.038522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468438 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.002 local terms energy: -155.497070 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.195 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: 424 Temperature: 1.250000 Total energy: -571.739991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988120 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.003 local terms energy: -145.200740 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -548.534211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.137112 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.192 local terms energy: -139.996224 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -46.759 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -553.100095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766490 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.002 local terms energy: -147.033143 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -605.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824350 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.003 local terms energy: -163.309811 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -597.987880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252254 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.003 local terms energy: -159.787019 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -596.679832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.679832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.722924 (E_RNA) where: Base-Base interactions energy: -441.081 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.005 local terms energy: -155.636736 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.966 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -587.886466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.886466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299532 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.001 local terms energy: -157.275684 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -584.618373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.779135 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.003 local terms energy: -156.157008 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -586.477460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986631 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.004 local terms energy: -152.709004 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -565.784330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142719 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.420 local terms energy: -148.491976 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -49.424 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -565.034598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341013 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.291 local terms energy: -141.133226 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -46.415 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: 425 Temperature: 1.300000 Total energy: -557.126010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.126010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.582722 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.024 local terms energy: -150.353039 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -555.582256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714781 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -154.932 Base-Backbone interact. energy: 0.918 local terms energy: -144.713923 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.647 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -606.668214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.668214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846604 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.216 local terms energy: -162.568649 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -49.626 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: 426 Temperature: 0.950000 Total energy: -601.210127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.568291 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.244 local terms energy: -164.373283 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.654 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -599.212183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432152 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.539 local terms energy: -171.380514 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.291750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738013 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.289 local terms energy: -161.259751 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -585.493638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168089 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.004 local terms energy: -152.097907 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -571.942863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.585228 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.010 local terms energy: -152.602198 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -570.250675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.811670 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.001 local terms energy: -154.962874 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -45.820 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195411 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.004 local terms energy: -146.297474 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -560.188518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234624 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.133 local terms energy: -143.709252 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -47.885 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -563.300215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529241 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.008 local terms energy: -152.561207 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.800 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -601.695551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.695551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.746348 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.001 local terms energy: -154.961679 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -604.013225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.013225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.443034 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -174.983 Base-Backbone interact. energy: -0.000 local terms energy: -163.959581 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -52.142 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -603.656431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926925 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.006 local terms energy: -160.482299 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -594.833752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355594 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.001 local terms energy: -159.603347 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -584.694488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956420 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -150.759437 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -582.472463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.472463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103120 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.004 local terms energy: -160.164771 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.454 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -570.510189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077081 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.001 local terms energy: -143.773645 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -560.736419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.042698 (E_RNA) where: Base-Base interactions energy: -417.527 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.002 local terms energy: -144.175290 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -562.426515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178096 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.009 local terms energy: -150.411980 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -50.575 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -550.364399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.114847 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -142.195753 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.962203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.075618 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.122 local terms energy: -167.589703 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -50.946 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: 428 Temperature: 0.950000 Total energy: -601.243606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.243606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513388 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.006 local terms energy: -161.369754 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -590.917572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050456 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.002 local terms energy: -167.597454 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -590.282722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614458 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -155.454695 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.549 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -585.751213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.981238 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.001 local terms energy: -155.044510 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.630 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -578.788691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.788691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.090487 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.005 local terms energy: -140.297778 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.676 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -585.459496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.566523 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.000 local terms energy: -163.336564 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -48.615 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -568.523020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363526 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.013 local terms energy: -153.424861 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -554.327435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424906 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.239 local terms energy: -144.255758 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -561.257698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.257698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.757469 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.003 local terms energy: -149.652060 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.328 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: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -615.193065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.193065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.418752 (E_RNA) where: Base-Base interactions energy: -455.668 where: short stacking energy: -179.159 Base-Backbone interact. energy: -0.000 local terms energy: -159.750336 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -602.092899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.092899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181863 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.158 local terms energy: -164.545594 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.060 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -586.153526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373452 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.410 local terms energy: -158.963271 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.241426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.241426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503684 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.002 local terms energy: -152.432061 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -583.064792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.517453 (E_RNA) where: Base-Base interactions energy: -424.900 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.001 local terms energy: -158.616041 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.523 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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -583.547937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.994829 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.003 local terms energy: -154.348467 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.874 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: 429 Temperature: 1.200000 Total energy: -575.859962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956672 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.008 local terms energy: -151.910389 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -573.009340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.009340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195568 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.124 local terms energy: -156.767679 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.699 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -539.427115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.427115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840657 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.022 local terms energy: -133.008755 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -540.171802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.171802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373061 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.002 local terms energy: -129.750940 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -48.081 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -616.345940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.345940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.393024 (E_RNA) where: Base-Base interactions energy: -451.181 where: short stacking energy: -179.078 Base-Backbone interact. energy: -0.607 local terms energy: -164.604882 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -598.067713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.263257 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.123 local terms energy: -157.353299 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -594.956766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170876 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.042 local terms energy: -159.524807 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -587.295052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556093 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.006 local terms energy: -163.013609 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -584.742331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177607 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.002 local terms energy: -152.122455 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -571.629755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936299 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.002 local terms energy: -148.546027 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -570.720208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.720208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229023 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.001 local terms energy: -156.592056 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -47.983 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -568.277233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995381 (E_RNA) where: Base-Base interactions energy: -417.058 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.045 local terms energy: -151.892349 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -48.540 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -534.340344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.340344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597158 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.003 local terms energy: -138.191805 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -48.840 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -531.416837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.238704 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.002 local terms energy: -134.743597 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -43.411 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -604.991435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.991435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.660991 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.003 local terms energy: -171.555469 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.656 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: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -598.122389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287006 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.044 local terms energy: -157.847681 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -600.352570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526788 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.289 local terms energy: -162.026577 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -593.668431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924262 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.001 local terms energy: -159.465440 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -582.350958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.546117 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.010 local terms energy: -140.462649 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -49.745 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: 431 Temperature: 1.150000 Total energy: -577.876388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052009 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.044 local terms energy: -151.371472 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -568.415356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330355 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.002 local terms energy: -150.130359 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -571.640494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916399 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.027 local terms energy: -156.024221 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -542.891753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.891753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317850 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.008 local terms energy: -137.305801 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.678 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -530.326069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.844983 (E_RNA) where: Base-Base interactions energy: -394.910 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.008 local terms energy: -135.927481 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -47.662 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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -597.067421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.067421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251248 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.010 local terms energy: -158.876788 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -51.107 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -605.677420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923002 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.004 local terms energy: -163.997910 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -601.005496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095417 (E_RNA) where: Base-Base interactions energy: -446.593 where: short stacking energy: -174.196 Base-Backbone interact. energy: -0.003 local terms energy: -155.081875 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -600.213969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.474912 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.001 local terms energy: -159.766300 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -584.977191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.977191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047681 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.322 local terms energy: -158.632194 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.950 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -572.486914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.486914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984988 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.300 local terms energy: -143.235794 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -568.023895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258968 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.008 local terms energy: -148.550795 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -52.851 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -559.535884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.535884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.828652 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.015 local terms energy: -136.726885 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -47.831 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -558.019647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603164 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.001 local terms energy: -143.343378 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -48.607 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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -542.252593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.252593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.629028 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.003 local terms energy: -140.634047 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -44.991 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -591.964171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081183 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.033 local terms energy: -153.977323 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -607.883982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.883982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.005470 (E_RNA) where: Base-Base interactions energy: -447.666 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.001 local terms energy: -160.338710 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.550024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663495 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.002 local terms energy: -164.613189 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -591.098610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340111 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.240 local terms energy: -160.589015 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -588.019060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260888 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.003 local terms energy: -162.381598 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -568.521453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.521453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993179 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -161.666 Base-Backbone interact. energy: 0.570 local terms energy: -150.645091 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -46.590 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -579.729688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.845793 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.001 local terms energy: -153.977568 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.840 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -568.194472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597166 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.006 local terms energy: -145.697698 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -48.386 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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -556.749788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.124951 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.003 local terms energy: -139.119728 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -49.318 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -539.757384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.757384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258661 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.001 local terms energy: -140.757941 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -45.469 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: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -608.533032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.533032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815551 (E_RNA) where: Base-Base interactions energy: -441.620 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.576 local terms energy: -166.619789 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.256925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.256925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427160 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.007 local terms energy: -161.846220 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -597.653082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987584 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.001 local terms energy: -158.543772 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -586.255788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759561 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.002 local terms energy: -159.905447 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -586.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979265 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.014 local terms energy: -159.777482 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -51.374 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: 434 Temperature: 1.150000 Total energy: -578.186576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389364 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.125 local terms energy: -155.049450 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.501061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878604 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.280 local terms energy: -153.935651 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -48.347 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: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -555.579119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.879528 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.413 local terms energy: -141.832714 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -556.049052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.204036 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.148 local terms energy: -149.064282 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.671 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: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -550.839092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.207641 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.001 local terms energy: -147.321004 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -46.401 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -612.978214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.978214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.190526 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.001 local terms energy: -170.720589 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -598.022104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301157 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.157 local terms energy: -166.662720 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -599.182888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252344 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.042 local terms energy: -163.525985 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -602.482383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.482383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795429 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.003 local terms energy: -163.721866 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -52.690 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -578.476411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.476411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706182 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.003 local terms energy: -147.506477 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.948 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -576.695833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911052 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.025 local terms energy: -156.889823 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.839 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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -570.678398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852447 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.005 local terms energy: -150.412412 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -558.478247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048194 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.010 local terms energy: -142.648194 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -553.780121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092127 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.025 local terms energy: -136.480191 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -548.018353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.018353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.700722 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.002 local terms energy: -153.383530 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -607.700539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905969 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.001 local terms energy: -166.287289 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.432 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: 436 Temperature: 0.950000 Total energy: -605.922784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.922784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.263992 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.001 local terms energy: -167.466968 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.453 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -591.605010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782554 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.000 local terms energy: -160.605475 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -587.248555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389026 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.072 local terms energy: -157.909182 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -577.288334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659599 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.000 local terms energy: -147.620318 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -583.829986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.829986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961250 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.048 local terms energy: -150.237633 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -575.615906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.615906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002391 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.001 local terms energy: -143.436744 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.104 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: 436 Temperature: 1.250000 Total energy: -563.014254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175742 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.001 local terms energy: -150.820842 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.505 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -563.730980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.229433 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.016 local terms energy: -149.113282 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -48.250 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -539.121450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.121450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.662268 (E_RNA) where: Base-Base interactions energy: -408.561 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.220 local terms energy: -131.126403 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -603.904032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979259 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.001 local terms energy: -164.685364 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.379 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: 437 Temperature: 0.950000 Total energy: -607.028257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.028257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203247 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.000 local terms energy: -168.508408 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -601.221500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362257 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.156 local terms energy: -163.500326 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.814 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -582.664020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.916932 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -170.635 Base-Backbone interact. energy: 0.301 local terms energy: -149.831065 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.398 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -582.991703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179128 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.280 local terms energy: -159.517315 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -578.255284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.255284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.032217 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.000 local terms energy: -148.949859 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -580.250875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684142 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.001 local terms energy: -158.520137 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -558.482974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694525 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.165 local terms energy: -151.926718 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -559.458332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566442 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.003 local terms energy: -140.893112 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -47.921 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -545.052919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304698 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.291 local terms energy: -139.992701 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -48.757 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.639611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.639611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750232 (E_RNA) where: Base-Base interactions energy: -445.823 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.001 local terms energy: -163.507405 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -602.420370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523030 (E_RNA) where: Base-Base interactions energy: -440.012 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.001 local terms energy: -162.510147 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -49.704 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: 438 Temperature: 1.000000 Total energy: -588.461636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580221 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.004 local terms energy: -158.817956 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.311 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: 438 Temperature: 1.050000 Total energy: -592.134283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179096 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.594852 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -588.335009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.335009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693345 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.042 local terms energy: -150.605844 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -580.590537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899015 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.007 local terms energy: -150.867954 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -50.092 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -564.264308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353855 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.044 local terms energy: -149.961578 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.148 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -561.729067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959121 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.003 local terms energy: -137.810722 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -559.528630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798817 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.047 local terms energy: -143.047015 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -560.222417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285802 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.001 local terms energy: -142.917457 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.837 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.907326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.035130 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.280 local terms energy: -168.206429 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -599.638373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.638373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.892970 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.001 local terms energy: -171.527996 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -589.729971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.729971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979004 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.006 local terms energy: -157.156357 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -590.881654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.246369 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.242 local terms energy: -160.051446 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.633 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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -597.498225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.498225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624025 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.001 local terms energy: -167.818444 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.150 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -579.591620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830505 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.214 local terms energy: -153.544500 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -580.314684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978583 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.007 local terms energy: -152.867501 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -50.708 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: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -554.663526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542483 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.281 local terms energy: -141.091681 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -561.456724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137887 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.041 local terms energy: -143.210045 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -553.724943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.724943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.291638 (E_RNA) where: Base-Base interactions energy: -396.583 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.001 local terms energy: -157.707362 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.712 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -610.244355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.244355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.604618 (E_RNA) where: Base-Base interactions energy: -444.927 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.002 local terms energy: -165.676364 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -600.759084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989882 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.001 local terms energy: -159.955691 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -603.148713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390140 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.001 local terms energy: -167.370710 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -591.549097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.549097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984533 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.001 local terms energy: -157.905279 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -591.544365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658254 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.122 local terms energy: -160.140513 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -590.720942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788124 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.007 local terms energy: -155.759235 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.510 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -577.457786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520926 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.213 local terms energy: -151.422937 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -50.784 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -572.692146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131503 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.000 local terms energy: -150.287837 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -561.382457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870027 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -155.445710 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.273 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -554.116225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.116225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.644842 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -153.711 Base-Backbone interact. energy: 0.258 local terms energy: -142.423166 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -48.676 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -620.063045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.063045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.383924 (E_RNA) where: Base-Base interactions energy: -449.837 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.001 local terms energy: -170.545785 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -53.647 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -605.578322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.663013 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.001 local terms energy: -162.039121 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -607.864705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.008280 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.001 local terms energy: -166.920040 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -577.232180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351499 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.003 local terms energy: -146.184902 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.602 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -587.561442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.561442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782328 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.001 local terms energy: -147.902701 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -575.126680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.332757 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.004 local terms energy: -142.860553 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -51.879 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -575.212895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341220 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.001 local terms energy: -152.279206 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.762 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -566.659950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.883903 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.240 local terms energy: -155.396662 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -46.308 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: 441 Temperature: 1.300000 Total energy: -570.180419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.180419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.312479 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.000 local terms energy: -148.163958 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.135 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -545.575446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906186 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -148.434 Base-Backbone interact. energy: -0.003 local terms energy: -147.757753 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -47.122 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -609.011215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.011215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203118 (E_RNA) where: Base-Base interactions energy: -453.012 where: short stacking energy: -178.282 Base-Backbone interact. energy: -0.004 local terms energy: -156.186742 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -608.254825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.254825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431839 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -174.712 Base-Backbone interact. energy: -0.239 local terms energy: -163.185346 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.552 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -592.569237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606072 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.000 local terms energy: -156.579321 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.053 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: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -579.456671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.456671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688948 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.004 local terms energy: -158.807561 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -584.649932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755950 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.126 local terms energy: -160.611501 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -581.293904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436766 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.002 local terms energy: -160.966311 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -49.947 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -566.119807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.343903 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.002 local terms energy: -144.123119 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -567.696962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971144 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.123 local terms energy: -155.098841 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.563 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -560.199302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.199302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.634990 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.005 local terms energy: -139.900364 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -541.885939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.885939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418878 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.001 local terms energy: -140.818799 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.270 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.504587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.674991 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.001 local terms energy: -164.166748 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -595.763619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984679 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.002 local terms energy: -162.188951 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -599.696992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740268 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.004 local terms energy: -162.007310 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -51.058 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -601.795145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.144334 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.003 local terms energy: -157.292469 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.081 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: 443 Temperature: 1.100000 Total energy: -571.484951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749894 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.011 local terms energy: -144.826590 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -578.460463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.460463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734771 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.001 local terms energy: -154.824022 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -580.194467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467206 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.007 local terms energy: -152.313870 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.199 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: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -564.245901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.245901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735823 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.001 local terms energy: -142.509514 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.120 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: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -567.056949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.404808 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.043 local terms energy: -150.616132 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -545.697290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.697290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.993751 (E_RNA) where: Base-Base interactions energy: -396.253 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.005 local terms energy: -149.734916 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -48.149 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -607.157669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.157669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386366 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.001 local terms energy: -169.080508 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -595.424449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466331 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.001 local terms energy: -163.773080 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -52.532 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -607.432729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.432729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884363 (E_RNA) where: Base-Base interactions energy: -445.853 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.239 local terms energy: -161.791797 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.485602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780842 (E_RNA) where: Base-Base interactions energy: -432.882 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.041 local terms energy: -155.535443 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -577.335104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425714 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.001 local terms energy: -152.083739 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -556.414591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.414591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.741195 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.012 local terms energy: -142.261029 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -45.678 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -562.999459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.621188 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.000 local terms energy: -147.327205 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -46.944 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -560.761784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.104998 (E_RNA) where: Base-Base interactions energy: -414.355 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.000 local terms energy: -146.749970 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -561.222774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628409 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.003 local terms energy: -138.482207 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -549.163238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.163238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373830 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.002 local terms energy: -136.071240 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.424 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -601.703611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.703611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840232 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -177.088 Base-Backbone interact. energy: -0.004 local terms energy: -154.779079 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -604.026759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.144291 (E_RNA) where: Base-Base interactions energy: -446.929 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.000 local terms energy: -157.215249 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.687 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: 445 Temperature: 1.000000 Total energy: -596.456308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.573420 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.002 local terms energy: -162.987582 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -580.580689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947941 (E_RNA) where: Base-Base interactions energy: -436.805 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.001 local terms energy: -144.771957 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -567.413468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934969 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.005 local terms energy: -145.513566 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -583.656079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776431 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.002 local terms energy: -150.862451 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -548.065797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.065797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.197297 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.011 local terms energy: -135.546368 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -561.452030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702896 (E_RNA) where: Base-Base interactions energy: -419.177 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.006 local terms energy: -142.520483 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -47.059 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: 445 Temperature: 1.300000 Total energy: -545.562116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.562116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077533 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.013 local terms energy: -147.495505 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -47.011 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -546.426507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.426507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.159390 (E_RNA) where: Base-Base interactions energy: -400.477 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.016 local terms energy: -146.666433 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -613.258920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.258920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.422659 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.000 local terms energy: -168.294443 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -49.359 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -604.148892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.318049 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.000 local terms energy: -160.802264 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -51.639 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -592.164161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.164161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.330508 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.002 local terms energy: -157.803293 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -590.798245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935941 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.010 local terms energy: -158.162554 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -587.396502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.396502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706299 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.000 local terms energy: -157.365230 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -562.229111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457388 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.033 local terms energy: -141.224657 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -570.826614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476688 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.002 local terms energy: -153.085919 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.564 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -556.607073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754651 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -161.397 Base-Backbone interact. energy: -0.006 local terms energy: -138.348948 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -547.252040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.252040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414624 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.001 local terms energy: -151.830300 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -47.984 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: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -537.310414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.390520 (E_RNA) where: Base-Base interactions energy: -397.500 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.010 local terms energy: -139.881054 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -47.346 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -605.398309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.398309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.486780 (E_RNA) where: Base-Base interactions energy: -450.416 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.003 local terms energy: -155.066959 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.643 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -604.768947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.849098 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -176.152 Base-Backbone interact. energy: -0.001 local terms energy: -157.127579 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.405 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -591.580593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.044523 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.002 local terms energy: -158.315823 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -590.588265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876245 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.001 local terms energy: -166.285502 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -581.289749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.289749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.606806 (E_RNA) where: Base-Base interactions energy: -418.481 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.000 local terms energy: -163.125501 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -577.057922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341391 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.001 local terms energy: -151.521544 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -564.511430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921670 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.002 local terms energy: -142.337975 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -48.252 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: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -556.647009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024796 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -134.206952 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -46.841 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: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -543.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717192 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.008 local terms energy: -131.778797 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -543.651665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.054119 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.001 local terms energy: -141.164669 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -48.855 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.255311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.255311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.442593 (E_RNA) where: Base-Base interactions energy: -445.890 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.551787 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -51.667 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: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -611.742803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.742803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187265 (E_RNA) where: Base-Base interactions energy: -448.444 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.422 local terms energy: -163.321384 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -591.184207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273051 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.000 local terms energy: -159.872790 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -52.075 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: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -596.933689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150510 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.003 local terms energy: -158.474050 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.096 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -591.446933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853004 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.163 local terms energy: -157.710644 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -572.155328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828868 (E_RNA) where: Base-Base interactions energy: -429.191 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.001 local terms energy: -143.636524 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -569.340322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.340322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552076 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.004 local terms energy: -146.904659 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -559.658843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712084 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.009 local terms energy: -148.606383 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.404 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -551.538035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.708714 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.002 local terms energy: -135.061311 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -540.280443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.280443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053599 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.002 local terms energy: -134.366965 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -612.704102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.704102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950406 (E_RNA) where: Base-Base interactions energy: -449.518 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.005 local terms energy: -163.427686 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -607.064712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.064712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193485 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.001 local terms energy: -168.973364 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.111 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -604.070099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.070099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171489 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.002 local terms energy: -169.504083 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -598.794914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.794914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020432 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.003 local terms energy: -159.280734 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -589.778367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.208291 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.001 local terms energy: -164.864481 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -567.353925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.353925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.150060 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.001 local terms energy: -154.178463 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -556.314254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.314254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799701 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.012 local terms energy: -143.772972 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -560.152043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326262 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.004 local terms energy: -150.817728 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -540.643467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.643467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963981 (E_RNA) where: Base-Base interactions energy: -417.598 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.024 local terms energy: -123.342238 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -535.462387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.462387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.099021 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.003 local terms energy: -136.212938 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -45.921 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: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -614.225956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.225956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.735299 (E_RNA) where: Base-Base interactions energy: -447.176 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.413 local terms energy: -167.146473 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -52.269 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -610.929235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.929235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096245 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.002 local terms energy: -169.157924 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.288 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -603.153650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257927 (E_RNA) where: Base-Base interactions energy: -446.639 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.001 local terms energy: -156.618193 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -588.929955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.929955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.101660 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.002 local terms energy: -164.679634 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.262 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -578.817728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.105600 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.454 local terms energy: -151.495756 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -574.764810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112108 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.002 local terms energy: -152.905818 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -574.871125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.871125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248547 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.001 local terms energy: -151.317312 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -562.503676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709787 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -164.391 Base-Backbone interact. energy: 0.301 local terms energy: -142.415756 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -539.539509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.539509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889717 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.280 local terms energy: -128.669126 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -48.917 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: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -539.021164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.021164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056813 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.291 local terms energy: -132.894766 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -605.842707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.842707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.123757 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.000 local terms energy: -162.195780 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -606.486723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.486723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.695485 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.000 local terms energy: -172.217629 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -598.650884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836671 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.001 local terms energy: -164.741740 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -51.173 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -586.166849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385053 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.001 local terms energy: -153.521589 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -586.998415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239635 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.007 local terms energy: -157.470296 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.953 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -567.797593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046143 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -147.199065 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -576.055030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.848884 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.587 local terms energy: -151.069856 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -559.355634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094953 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.003 local terms energy: -144.138832 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -47.414 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: 451 Temperature: 1.300000 Total energy: -542.934991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.934991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498604 (E_RNA) where: Base-Base interactions energy: -389.793 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.004 local terms energy: -153.701803 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -547.203458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.203458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.342469 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.270 local terms energy: -139.364965 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -50.675 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -607.075788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.075788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.462597 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.002 local terms energy: -166.301711 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689379 (E_RNA) where: Base-Base interactions energy: -438.609 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -161.078852 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -600.301687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.458617 (E_RNA) where: Base-Base interactions energy: -441.955 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.006 local terms energy: -158.497434 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -595.750369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264374 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -158.947532 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -577.318199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635342 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.001 local terms energy: -141.502222 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -582.558778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964512 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.003 local terms energy: -161.341056 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.190 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -574.585610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846916 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.005 local terms energy: -154.605509 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -568.572452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841773 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.000 local terms energy: -150.404074 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.668 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -563.532283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.532283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.730424 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.002 local terms energy: -148.809037 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.574 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -544.258337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.258337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.781601 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.011 local terms energy: -133.367888 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -613.394227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.665705 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.001 local terms energy: -167.400046 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -597.646262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031749 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.041 local terms energy: -160.613608 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.400532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581410 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.016 local terms energy: -165.679121 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -50.467 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: 453 Temperature: 1.050000 Total energy: -588.354802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428716 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.004 local terms energy: -159.099922 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -582.813123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095722 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.293 local terms energy: -156.909769 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.830 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -573.947025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.125773 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.001 local terms energy: -149.041855 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -575.691785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.691785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941691 (E_RNA) where: Base-Base interactions energy: -429.221 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.000 local terms energy: -146.720245 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -51.973 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -555.596846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.828550 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.008 local terms energy: -147.059755 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -562.278684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.278684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014548 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.000 local terms energy: -152.239911 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -564.229579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650970 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.281 local terms energy: -132.614011 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -611.323193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.323193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508445 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.123 local terms energy: -170.126664 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.166437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458580 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.001 local terms energy: -162.240177 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -51.053 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: 454 Temperature: 1.000000 Total energy: -598.400319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680687 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.001 local terms energy: -166.060997 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -51.209 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -592.163461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320371 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.000 local terms energy: -159.390902 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -586.755851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014624 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.577 local terms energy: -156.799449 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.258 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -568.466237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135938 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.001 local terms energy: -145.018463 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -573.843848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309555 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.333 local terms energy: -153.625542 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -560.119979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671486 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.005 local terms energy: -142.837190 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -557.022322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058656 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.004 local terms energy: -145.890646 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -551.368070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.368070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.745588 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.021 local terms energy: -147.856455 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -618.344051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.344051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.476185 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.002 local terms energy: -173.639636 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.565 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -610.412836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588201 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.000 local terms energy: -164.956557 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -595.340916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624400 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.000 local terms energy: -152.796065 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -584.224440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.586914 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.002 local terms energy: -155.660900 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.770 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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -593.585534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616818 (E_RNA) where: Base-Base interactions energy: -439.488 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.321 local terms energy: -153.807941 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -51.245 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: 455 Temperature: 1.150000 Total energy: -583.766784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928382 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.043 local terms energy: -150.573208 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -575.189160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.189160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462777 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.002 local terms energy: -142.734218 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -563.873618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290528 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.010 local terms energy: -156.598921 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.980 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: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -551.152616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.152616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538181 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -154.456 Base-Backbone interact. energy: 0.774 local terms energy: -134.956596 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -559.795620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028574 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.419 local terms energy: -146.686599 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -614.227419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.227419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.261399 (E_RNA) where: Base-Base interactions energy: -448.497 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.003 local terms energy: -165.761398 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -49.473 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -598.840751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.840751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.088617 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.000 local terms energy: -157.418064 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -583.260554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566561 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.002 local terms energy: -158.353591 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -50.616 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -588.518087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.518087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789116 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.448 local terms energy: -153.750215 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -592.852028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300323 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.001 local terms energy: -160.898638 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -579.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.740854 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.122 local terms energy: -153.796161 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.648 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: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -564.418480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834216 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.127 local terms energy: -144.629656 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -542.390564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.390564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.660956 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.290 local terms energy: -128.155623 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -45.524 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -563.667878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130936 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.282 local terms energy: -153.619653 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -551.832413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.034204 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.289 local terms energy: -140.152249 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -603.263427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617763 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.044 local terms energy: -170.728284 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.498 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -590.897007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241475 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.157 local terms energy: -157.270289 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -51.074 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -597.587575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739400 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.000 local terms energy: -159.334287 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.796 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -593.579923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692390 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.043 local terms energy: -154.933428 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.145 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -574.421549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.570296 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.158 local terms energy: -144.357510 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -575.720685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180967 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.001 local terms energy: -153.155035 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.482 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -582.199229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.487455 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.005 local terms energy: -152.170792 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -560.832795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.954267 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.024 local terms energy: -139.339437 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -548.873585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240674 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.246 local terms energy: -149.083444 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -543.176827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947297 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.009 local terms energy: -151.484611 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -605.437454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.437454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705908 (E_RNA) where: Base-Base interactions energy: -449.121 where: short stacking energy: -175.502 Base-Backbone interact. energy: -0.083 local terms energy: -156.940006 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -591.480086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.480086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596738 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.002 local terms energy: -152.299998 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.828 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -603.193491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.514531 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -165.473379 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -589.723899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051383 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.165 local terms energy: -155.351370 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -582.571558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871900 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.011 local terms energy: -155.473513 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -581.170235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.531754 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.002 local terms energy: -157.272223 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -570.120695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314045 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.244 local terms energy: -151.591394 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.041 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -571.946234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.946234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350745 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.001 local terms energy: -149.193925 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -554.198378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.198378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523676 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.012 local terms energy: -137.668472 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -533.623029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.623029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.893536 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.001 local terms energy: -141.215591 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.860 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -605.261461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641314 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.002 local terms energy: -165.571692 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.215 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -602.450780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707043 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.001 local terms energy: -169.918197 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -600.148446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.148446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351481 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.125 local terms energy: -157.599107 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.406 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -591.713668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927825 (E_RNA) where: Base-Base interactions energy: -430.623 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.004 local terms energy: -161.300307 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.661 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -582.551427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.551427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684124 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.042 local terms energy: -152.275401 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.875 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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -573.488384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726054 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.001 local terms energy: -157.414921 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -573.336287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599770 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.172 local terms energy: -150.310779 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -549.896707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.896707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178438 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.592 local terms energy: -137.779071 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.709 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: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -557.425639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.425639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.077442 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.001 local terms energy: -144.405958 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -536.800038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.800038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.456153 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.577 local terms energy: -136.574716 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -45.865 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -609.423875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.423875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.620633 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.123 local terms energy: -165.059006 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.280 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: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -601.007886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.007886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.860241 (E_RNA) where: Base-Base interactions energy: -448.226 where: short stacking energy: -176.535 Base-Backbone interact. energy: -0.213 local terms energy: -153.421098 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.956 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -587.617277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064325 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.002 local terms energy: -158.534593 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -49.014 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -591.015300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114916 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.007 local terms energy: -157.628664 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -584.999392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.999392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164318 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.001 local terms energy: -150.986576 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.828 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -575.757244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353652 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.594 local terms energy: -155.050918 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.983 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -555.747789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.747789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.031528 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.010 local terms energy: -140.911098 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -46.068 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: 460 Temperature: 1.250000 Total energy: -570.511730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943372 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.356 local terms energy: -144.517205 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -539.864403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.210259 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.002 local terms energy: -126.376698 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -6.570 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -47.841 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -545.919026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.919026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211595 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.006 local terms energy: -134.684595 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -612.197342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.197342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.337511 (E_RNA) where: Base-Base interactions energy: -451.043 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.010 local terms energy: -161.284579 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -592.394120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.394120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.844139 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -173.236 Base-Backbone interact. energy: -0.044 local terms energy: -152.145385 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -595.259744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.259744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424875 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.041 local terms energy: -163.891675 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -586.617047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.617047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241784 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.000 local terms energy: -156.416343 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -578.259532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845576 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.002 local terms energy: -153.593295 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -566.467302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.467302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624125 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.124 local terms energy: -147.001796 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.139 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -583.178468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303654 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.006 local terms energy: -155.563497 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.673 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -574.027616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.397324 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.002 local terms energy: -148.456997 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -537.680211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.084413 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.123 local terms energy: -139.342928 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -550.232669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850083 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.000 local terms energy: -146.544926 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -45.564 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -606.891039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.546504 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.002 local terms energy: -168.257763 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -52.412 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: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -601.174737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.412629 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.003 local terms energy: -168.369629 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -51.558 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -595.645207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827590 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.041 local terms energy: -154.903209 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -591.771168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.771168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155614 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.001 local terms energy: -155.907781 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.215 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -590.002761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197336 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.000 local terms energy: -161.615449 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -574.630318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940988 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.002 local terms energy: -154.815631 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.489 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: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -571.728204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.981023 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.010 local terms energy: -145.390024 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -563.853352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318534 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.010 local terms energy: -139.757549 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -565.988479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442826 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.003 local terms energy: -146.424539 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -535.478541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.690130 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.002 local terms energy: -129.384199 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -609.088179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.088179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.287923 (E_RNA) where: Base-Base interactions energy: -450.848 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.000 local terms energy: -158.439227 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -604.276531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695947 (E_RNA) where: Base-Base interactions energy: -446.937 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.002 local terms energy: -157.756966 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.019 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -598.568972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.820957 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.124 local terms energy: -160.483705 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.829 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -593.489621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.489621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674481 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.001 local terms energy: -158.093987 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.608 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: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -582.860461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049510 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.001 local terms energy: -151.874644 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -581.545585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716369 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.001 local terms energy: -148.120069 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.518 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: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -572.215446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.215446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750736 (E_RNA) where: Base-Base interactions energy: -422.471 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.011 local terms energy: -150.268906 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -559.448343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.032858 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.292 local terms energy: -142.950633 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -556.808876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311580 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.002 local terms energy: -135.802140 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -544.522503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.522503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.977833 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.005 local terms energy: -140.321168 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -607.403411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.564789 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.003 local terms energy: -168.134100 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -608.252149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.252149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590983 (E_RNA) where: Base-Base interactions energy: -446.293 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.003 local terms energy: -162.294759 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -599.872052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118108 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.125 local terms energy: -170.529222 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.952771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383270 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.000 local terms energy: -159.304332 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -582.771160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986649 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.303 local terms energy: -149.221674 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.657 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -571.132705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336841 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.001 local terms energy: -152.519574 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -568.753138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968582 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.043 local terms energy: -135.374886 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -47.306 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: 464 Temperature: 1.250000 Total energy: -559.378591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.091510 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.011 local terms energy: -150.288203 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -549.128775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.128775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348693 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -158.014 Base-Backbone interact. energy: 0.364 local terms energy: -134.464460 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -541.103674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.103674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.357533 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.017 local terms energy: -138.730766 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -45.208 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) out arg RESULTS//1/H51-89b14f41_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -609.292779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.292779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390923 (E_RNA) where: Base-Base interactions energy: -440.322 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.010 local terms energy: -169.059608 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.674 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -604.152223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328686 (E_RNA) where: Base-Base interactions energy: -448.171 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.001 local terms energy: -156.156413 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -597.719846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384482 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.001 local terms energy: -164.706657 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.161 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: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -597.236819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388675 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.156 local terms energy: -159.949131 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.447 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: 465 Temperature: 1.100000 Total energy: -583.331102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.681320 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.003 local terms energy: -152.980534 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.165 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -570.084353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513486 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.320 local terms energy: -144.052402 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -566.299609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438802 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.002 local terms energy: -146.030279 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.864 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -548.235793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.729359 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.023 local terms energy: -135.385945 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -559.266621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.266621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402606 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.213 local terms energy: -140.336954 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.136 (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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -546.707594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.118642 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -157.748 Base-Backbone interact. energy: 1.310 local terms energy: -134.403065 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -46.485 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.945239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.945239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149902 (E_RNA) where: Base-Base interactions energy: -444.049 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.280 local terms energy: -164.820996 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.645 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: 466 Temperature: 0.950000 Total energy: -599.691092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.943185 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.123 local terms energy: -164.724894 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -595.698848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.909677 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -166.491 Base-Backbone interact. energy: 1.916 local terms energy: -165.489904 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.864 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.019629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.215489 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.002 local terms energy: -154.272964 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -584.478185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628997 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.002 local terms energy: -154.149330 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -563.729020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092330 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -154.617 Base-Backbone interact. energy: 0.282 local terms energy: -154.843810 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -563.858865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424035 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.003 local terms energy: -150.718461 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -559.230837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830703 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.416 local terms energy: -137.100924 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -48.626 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -521.191137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.191137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.676057 (E_RNA) where: Base-Base interactions energy: -397.196 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.046 local terms energy: -124.434039 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -45.920 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -550.249312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.249312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.659078 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.009 local terms energy: -133.034505 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)